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Quality Control of [ 161622-05-5 ] Purity: 98% SDS Specification

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Product Details of [ 161622-05-5 ]

CAS No. :	161622-05-5
Formula :	C₈H₄F₄O₂
M.W :	208.11
SMILES Code :	O=C(O)C1=CC(C(F)(F)F)=CC(F)=C1
MDL No. :	MFCD00061293
InChI Key :	NSGKIIGVPBTOBF-UHFFFAOYSA-N
Pubchem ID :	519222

Safety of [ 161622-05-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of [ 161622-05-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 161622-05-5 ]

[ 161622-05-5 ] Synthesis Path-Downstream 1~31

1
[ 6638-79-5 ]
[ 161622-05-5 ]
[ 329941-91-5 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

2
[ 620611-27-0 ]
[ 161622-05-5 ]
[ 918431-91-1 ]

Yield	Reaction Conditions	Operation in experiment
		te?'/-butyl 4-fluoro-4-rf3-fluoro-5-('trifluoromethyl')benzamido')methyl)piperidine-l-carboxylate (3-5'); 1-Hydrozybenzotriazole (0.973 g, 7.2 mmol) and 3-fluoro-5-(trifluoromethyl)benzoic acid (1.25 g, 6.0 mmol) were suspended in 30 mL diy CH2Cl2. Diisopropylethylamine (2.1 mL, 12.0 mmol) was added and all compounds went into solution. Amine 3-4 (1.39 g, 6.0 mmol) was added in 30 mL dry CH2Cl2. PS-carbodiimide resin (7.5 g, 12.0 mmol) was then added and the mixture was vigorously stirred overnight. MP-carbonate resin (4.Og, 12.0 mmol) was added and stirring was resumed for 3 h. The reaction was then filtered to remove resin and concentrated in vacuo. A 40 g SiO2 column was run in 0-50% EtOAc/hexanes, yielding 902 mg of 3-5 (36% over 3 steps) as a viscous yellow oil. 1H NMR (CDCl3, 300 MHz): 7.84 (s, IH), 7.73 (d, J= 8.4 Hz, IH), 7.45 (d, J= 8.4 Hz, IH), 3.92 (br, 2H), 3.65 (m, 2H), 3.10 (m, 2H), 1.68 (m, 4H), 1.43 (s, 9H); MS (Electrospray): m/z 445.2 (M+Na), 367.1 (M- t-Bu+H).

References: [1]Patent: WO2007/2884,2007,A2 .Location in patent: Page/Page column 24.

3
[ 161622-05-5 ]
[ 329941-93-7 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

4
[ 161622-05-5 ]
[ 329941-92-6 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

5
[ 161622-05-5 ]
[ 675139-67-0 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

6
[ 161622-05-5 ]
[ 329946-87-4 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

7
[ 161622-05-5 ]
[ 675139-66-9 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

8
[ 161622-05-5 ]
GW₄₅₁₁ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

9
[ 161622-05-5 ]
2-[4-chloro-2-(3-fluoro-5-trifluoromethyl-benzoyl)-phenoxy]-<i>N</i>-[2-methyl-4-(3-sulfamoyl-propoxy)-phenyl]-acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1175 - 1182.

10
[ 641615-38-5 ]
[ 161622-05-5 ]
[ 812700-17-7 ]

Yield	Reaction Conditions	Operation in experiment
	With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃;	A mixture of 4-Methyl-N3- (4-pyrazin-2-yl-pyrimidin-2-yl)-benzene-1, 3-diamine (0.55 g, 1.98 MMOL), 3-Fluoro-5-trifluoromethyl-benzoic acid (0.43 g, 2.08 MMOL), BOP (1.05 g, 2.38 MMOL) and DIEA (1.25 mL, 7.20 MMOL) is stirred in 9.0 mL of DMF at room temperature overnight. 25 mL of water is added to the precipitate. The resulting suspension is allowed to stir at room temperature for one hour. It is then filtered through a Buchner funnel, air dried and triturated with 10.0 mL of CH30H for 1 hour and dried. 0.80 g of 3-FLUORO-N- [4-METHYL-3- (4-PYRAZIN-2- yl-pyrimidin-2-ylamino)-phenyl]-5-trifluoromethyl-benzamide is obtained as a pale yellow solid. RH NMR (DMSO, 500MHZ) : No. (ppm) 10.49 (s, 1H), 9.49 (s, 1H), 9.10 (s, 1H), 8.79 (s, 2H), 8. 62 (d, 2H, J=4.81 Hz), 8.10-8. 20 (m, 3H), 7.96 (d, 1H, J=8.66Hz), 7. 63 (d, 1H, J=4. 78Hz), 7.48 (dd, 1H, J1=8. 46Hz, J2=2. 05 HZ), 7.26 (d, 1H, J=8.09Hz), 2.26 (s, 3H). API-MS m/z 469.1 ([M+H] +, CALCD 469.1)

References: [1]Patent: WO2004/110452,2004,A1 .Location in patent: Page/Page column 51-52.

11
[ 161622-05-5 ]
5-fluoro-3-trifluoromethylbenzoylguanidine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 34 5-Fluoro-3-trifluoromethylbenzoylguanidine hydrochloride Colorless crystals, m.p. 150-51 C. from 5-fluoro-3-trifluoromethylbenzoic acid following the general protocol

References: [1]Patent: US5866610,1999,A .

12
[ 100-51-6 ]
[ 161622-05-5 ]
[ 53985-39-0 ]

Yield	Reaction Conditions	Operation in experiment
58%		1 g (4.8 mmol) of <strong>[161622-05-5]3-trifluoromethyl-5-fluorobenzoic acid</strong> was dissolved in 10 mL of dimethylformamide, then 623 mg (5.76 mmol) of benzyl alcohol was added thereto dropwise. 423 mg (60%, 10.5 mmol) of sodium hydride was slowly added to the reaction solution at 0C, and stirred for 10 minutes, then the solution was heated at 50 C for 4 hours. The reaction solution was diluted with ethyl acetate and washed with water, and then dried over anhydrous magnesium sulfate. Solvent was removed and the residue was purified by column chromatography to obtain 825 mg of the title compound in a yield of 58%.NMR: 1H-NMR(CDCl3) delta 7.95(1H, s), 7.85(1H, s), 7.50~7.30(6H, m), 5.13(2H, s)Mass(EI) 297 (M++l)

References: [1]Patent: WO2007/58504,2007,A1 .Location in patent: Page/Page column 78.

13
[ 942631-61-0 ]
[ 161622-05-5 ]
5-[3-fluoro-5-(trifluoromethyl)benzoyl]amino}-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With pyridine; HATU; In N,N-dimethyl-formamide; for 16h;	Example 25; 5-[3-Fluoro-5-Ctrifluoromethyl)benzoyl1amino}-2-methyl-N-(2-methyl-l,3-thiazol-5- vDbenzamide; To a solution of 5-amino-2-methyl-N-(2-methyl-l,3-thiazol-5-yl)benzamide (Method25, 100 mg, 0.40 mmol) and <strong>[161622-05-5]3-fluoro-5-(trifluoromethyl)benzoic acid</strong> (85 mg, 0.40 mmol) in anhydrous DMF (5 ml) was added HATU (154 mg, 0.40 mmol) and pyridine (5 eq.). After stirring for 16 hours, the reaction mixture was diluted with EtOAc, washed with water, dried (Na2SO4) and concentrated. Purification by column chromatography (Hex:EtOAc) gave 10 121mg (68%) of a white solid.1H NMR Acetone-d6 10.70 (s, 1 H) 9.94 (s, 1 H) 8.19 (s, 1 H) 8.08 (s, 1 H) 8.04 (d, 1 H) 7.80 (dd, 2 H) 7.49 (s, 1 H) 7.32 (d, 1 H) 2.60 (s, 3 H) 2.43 (s, 3 H); m/z: 438.

References: [1]Patent: WO2007/71955,2007,A1 .Location in patent: Page/Page column 62.

14
[ 328-74-5 ]
[ 161622-05-5 ]
[ 691887-56-6 ]

Yield	Reaction Conditions	Operation in experiment
		Example 64 (General Procedure (D)) N-(3,5-Bis-Trifluoromethyl-Phenyl)-3-Fluoro-5-Trifluoromethyl-Benzamide. The title compound was prepared from <strong>[161622-05-5]3-fluoro-5-trifluoromethyl-benzoic acid</strong> and 3,5-Bis-trifluoromethylanilin. 1H NMR (DMSO-d6): delta ppm 7.88 (m, 1 H) 8.04 (d, 1 H) 8.15 (d, 1 H) 8.22 (m, 1 H) 8.48 (m, 2 H) 11.04 (s, 1 H); HPLC-MS (Method A): m/z=420 (M+1); Rt=5.5 min.

References: [1]Patent: US2004/138301,2004,A1 .

15
[ 393-11-3 ]
[ 161622-05-5 ]
[ 691887-57-7 ]

Yield	Reaction Conditions	Operation in experiment
		Example 65 (General Procedure (D)) 3-Fluoro-N-(4-Nitro-3-Trifluoromethyl-Phenyl)-5-Trifluoromethyl-Benzamide. The title compound was prepared from <strong>[161622-05-5]3-fluoro-5-trifluoromethyl-benzoic acid</strong> and 4-nitro-3-trifluoromethylanilin. 1H NMR (DMSO-d6): delta ppm 8.05 (d, 1 H) 8.16 (d, 1 H) 8.21 (s, 1 H) 8.32 (m, 2 H) 8.43 (d, J=1.88 Hz, 1 H) 11.18 (s, 1 H); HPLC-MS (Method A): m/z=397 (M+1); Rt=5.0 min.

References: [1]Patent: US2004/138301,2004,A1 .

16
[ 1024583-36-5 ]
[ 161622-05-5 ]
[ 1024583-62-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 2324 - 2328.

17
[ 161622-05-5 ]
[ 53985-48-1 ]

Yield	Reaction Conditions	Operation in experiment
	With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; sodium methylate; at 120℃;	(i) 3-methoxy-5-(trifluoromethyl)benzoic acid Sodium methoxide (13.0 g) was added to a stirred solution of <strong>[161622-05-5]3-fluoro-5-trifluoromethyl benzoic acid</strong> (25.0 g) in DMPU (200 ml) and heated at 120 C. overnight. The reaction was poured onto 2M HCl (800 ml). The resulting solid formed was filtered and washed with water, then dried in vacuo to give the subtitle compound (23.0 g). 1H NMR DMSO-d6: 7.75 (1H, s), 7.70 (1H, s), 7.51 (1H, s), 3.90 (3H, s).

References: [1]Patent: US2008/293775,2008,A1 .Location in patent: Page/Page column 24.

18
C₁₀H₁₂N₃O₃Pol [ No CAS ]
[ 161622-05-5 ]
C₁₈H₁₄F₄N₃O₄Pol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2,3,4-lutidine; HATU; In dichloromethane; at 20℃; for 2h;	A solution of <strong>[161622-05-5]3-fluoro-5-trifluoromethyl-benzoic acid</strong> (17.2 mg, 0.083mol) HATU (31.5 mg, 0.083 mmol) and collidine (45.4 muL, 0.345 mmol) in DCM (1 mL) was added to resin- bound (R)-4-(l-(hydrazinecarboxamido)ethyl)benzoic acid (106 mg, 0.069 mmol). The mixture was shaken 2 h at RT. The resin was filtered, washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL) and suspended in DCM (1 mL) and TFA (1 mL). The suspension was shaken at RT for 30 minutes. The resin was filtered and washed with DCM (2 x 2 mL). The filtrate was concentrated in vacuo. The residue was purified by reversed phase HPLC using a gradient of ACN in water with 0.1% TFA to give the title compound. MS (m/z): 413.8 [M+H*]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 102-103.

19
C₁₁H₁₄N₃O₃Pol [ No CAS ]
[ 161622-05-5 ]
C₁₉H₁₆F₄N₃O₄Pol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2,3,4-lutidine; HATU; In dichloromethane; N,N-dimethyl-formamide; at 20℃; for 4h;	Phosgene (20% solution in toluene, 3.43 ml, 6.51 mmol) was added dropwise at 100C to a stirred solution of iV-methyl-hydrazinecarboxylic acid 9i/-fluoren-9-ylmethyl ester (1.81 g, 3.26 mmol) in dioxane (15 ml). The mixture was stirred at 1O0C for 5 minutes and then stirred at RT for 1.5 h. The mixture was concentrated in vacuo to give (9itf-fluoren-9-yl)methyl 2- (chlorocarbonyl)-2-methylhydrazinecarboxylate. The crude product (68.5 mg, 0.207 mmol) was dissolved in DCM (1 mL) and added to a suspension of resin-bound (R)-4-(l-amino- ethyl)-benzoic acid (106 mg, 0.069 mmol), swollen in DCM (5 mL) and collidine (136 muL, 1.035 mmol). The mixture was shaken 90 minutes at RT. The resin was filtered and washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL). A test cleavage with TFA showed the right product (R)-4-(l-(2-(((9/-r-fluoren-9-yl)methoxy)carbonyl)-l- methylhydrazinecarboxamido)ethyl)benzoic acid. MS (m/z): 459.8 [M+H*]. Piperidin (20% solution in DMF, 4 mL) was added and the mixture was shaken for 30 minutes to give resin- bound (R)-4-(l-(l-methylhydrazinecarboxamido)ethyl)benzoic acid. The resin was filtered, washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL) and a solution of 3- fluoro-5-trifluoromethyl-benzoic acid (17.2 mg, 0.083 mmol), HATU (31.5 mg, 0.083 mmol) and collidine (45.4 muL, 0.345 mmol) in DCM/DMF 2:1 (1.5 ml) was added. The mixture was shaken 4 h at RT. The resin was filtered, washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL) and suspended in DCM (1 mL) and TFA (1 mL). The suspension was shaken at RT for 20 minutes. The resin was filtered and washed with DCM (2 x 2 mL). The filtrate was concentrated in vacuo. The residue was purified by reversed phase HPLC using a gradient of ACN in water with 0.1% TFA to give the title compound. MS (m/z): 427.7 [M+H+]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 104.

20
[ 1134777-65-3 ]
[ 161622-05-5 ]
[ 1134775-83-9 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃;	To ter/-Butyl 2-((R)-l-(3-chloro-5-((2R,5S)-2,5-dimethylpyrrolidine-l-carbonyl)pyridin- 2-yl)ethylcarbamoyl)-2-ethylhydrazinecarboxylate (180 mg, 0.39 mmol) is added a solution of HCl in MeOH (3N, 20 mL). The reaction mixture is stirred at RT for 13 h and then concentrated to dryness. No purification step is required, and the isolated hydrochloride is <n="116"/>utilized in the next reaction.N-(I[Ry 1 -(3-Chloro-5-((2R,5-S)-2,5-dimethylpyrrolidine-l -carbonyl)pyridin-2-yl)ethyl)- 1 - ethylhydrazinecarboxamide hydrochloride (8.0 mg, 0.02 mmol) was added to a stirred solution of <strong>[161622-05-5]3-fluoro-5-(trifluoromethyl)benzoic acid</strong> (9.1 mg, 0.04 mmol), WSC (8.3 mg, 0.04 mmol), HOBt (5.9 mg, 0.04 mmol) and DIPEA (19 muL, 0.11 mmol) in DMF (0.2 mL). After stirring overnight at RT the residue was purified by reversed phase HPLC using a gradient of ACN in water with 0.1% TFA to give the title compound. MS (m/z): 557.9 [M+H*]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 114-115.

21
[ 1134777-66-4 ]
[ 161622-05-5 ]
[ 1134775-86-2 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃;	To (R)-tert-buty 2-(l-(3-chloro-5-(diethylcarbamoyl)pyridin-2-yl)ethylcarbamoyl)-2- ethylhydrazinecarboxylate (93 mg, 0.21 mmol) is added a solution of HCl in MeOH (3N, 15 <n="117"/>mL). The reaction mixture is stirred at RT f 3 h and then concentrated to dryness. No purification step is required, and the isolated hydrochloride is utilized in the next reaction.(R)-5-Chloro-iV^V-diethyl-6-(l -( 1 -ethylhydrazinecarboxamido)ethyl)nicotinamide hydrochloride (8.3 mg, 0.02 mmol) was added to a stirred solution of 3-fluoro-5- (trifluoromethyl)benzoic acid (10 mg, 0.05 mmol), WSC (9.3 mg, 0.05 mmol), HOBt (6.6 mg, 0.05 mmol) and DIPEA (22 muL, 0.12 mmol) in DMF (0.2 mL). After stirring overnight at RT the residue was purified by reversed phase HPLC using a gradient of ACN in water with 0.1% TFA to give the title compound. MS (m/z): 531.8 [M+H*]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 115-116.

22
C₁₂H₁₅FN₃O₃Pol [ No CAS ]
[ 161622-05-5 ]
C₂₀H₁₇F₅N₃O₄Pol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2,3,4-lutidine; HATU; In dichloromethane; N,N-dimethyl-formamide; at 20℃; for 4h;	Phosgene (20% solution in toluene, 0.463 ml, 0.88 mmol) was added dropwise at 00C to a stirred solution of (9H-fluoren-9-yl)methyI 2-ethylhydrazinecarboxylate (125 mg, 0.44 mmol) in DCM (4.4 ml). The mixture was stirred at 00C for 30 minutes and then concentrated in vacuo to give (9H-fIuoren-9-yl)methyl 2-(chlorocarbonyl)-2-ethylhydrazinecarboxylate. The crude product (68.5 mg, 0.207 mmol) was dissolved in DCM (1 mL) and added to a suspension of resin-bound (R)-4-(l-aminoethyl)-3-fluorobenzoic acid (106 mg, 0.069 mmol), swollen in DCM (5 mL) and collidine (136 muL, 1.035 mmol). The mixture was shaken 90 minutes at RT. The resin was filtered and washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL). A test cleavage with TFA showed the right product (R)-4-(l-(2-(((9//- <n="119"/>fluoren-9-yl)methoxy)carbonyl)- 1 -ethy lhydraz arboxamido)ethyl)-3 -fluorobenzoic acid. MS (m/z): 491.7 [M-I-H+]. Piperidin (20% solution in DMF, 4 mL) was added and the mixture was shaken for 30 min to give resin-bound (R)-4-(l-(l-ethylhydrazinecarboxamido)ethyl)-3- fluorobenzoic acid. The resin was filtered, washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL) and a solution of <strong>[161622-05-5]3-fluoro-5-trifluoromethyl-benzoic acid</strong> (17.2 mg, 0.083mol), HATU (31.5 mg, 0.083 mmol) and collidine (45.4 muL, 0.345 mmol) in DCM/DMF 2:1 (1.5 ml) was added. The mixture was shaken 4 h at RT. The resin was filtered, washed with DMF (4 x 2 mL), methanol (4 x 2 mL) and DCM (4 x 2 mL) and suspended in DCM (1 mL) and TFA (1 mL). The suspension was shaken at RT for 20 minutes. The resin was filtered and washed with DCM (2 x 2 mL). The filtrate was concentrated in vacuo. The residue was purified by reversed phase HPLC using a gradient of ACN in water with 0.1% TFA to give the title compound. MS (m/z): 459.6 [M+H*]

References: [1]Patent: WO2009/36996,2009,A2 .Location in patent: Page/Page column 117-118.

23
C₁₁H₁₄FN₃O₃ [ No CAS ]
[ 161622-05-5 ]
[ 1217794-49-4 ]