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CAS No.: 141483-15-0

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Quality Control of [ 141483-15-0 ] Purity: 98% SDS Specification

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Product Details of [ 141483-15-0 ]

CAS No. :	141483-15-0
Formula :	C₇H₄F₄O
M.W :	180.10
SMILES Code :	C1=C(C(=CC(=C1)C(F)(F)F)O)F
MDL No. :	MFCD00061286
InChI Key :	MCOSBFKOUQAIJS-UHFFFAOYSA-N
Pubchem ID :	518888

Safety of [ 141483-15-0 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335
Precautionary Statements:	P261-P280-P305+P351+P338
Class:	3
UN#:	1993
Packing Group:	Ⅲ

Calculated chemistry of [ 141483-15-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	33.42
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	20.23 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.68
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.55
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	4.12
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.99
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.79
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.83

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.87
Solubility	0.245 mg/ml ; 0.00136 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.62
Solubility	0.43 mg/ml ; 0.00239 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.99
Solubility	0.186 mg/ml ; 0.00103 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.59 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.3

Application In Synthesis of [ 141483-15-0 ]

* 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 [ 141483-15-0 ]

[ 141483-15-0 ] Synthesis Path-Downstream 1~29

1
[ 141483-15-0 ]
2-Fluoro-5-trifluoromethylphenol sulphate [ No CAS ]

References: [1]Xenobiotica,1996,vol. 26,p. 255 - 273.

2
[ 106-95-6 ]
[ 141483-15-0 ]
[ 289891-94-7 ]

Yield	Reaction Conditions	Operation in experiment
87%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h;Inert atmosphere;	Allyl bromide (12.0 mL, 139 mmol) was added to a stirring mixture of 2-fluoro-5- (trifluoromethyl)phenol (1 ) (7.0 mL, 56 mmol) and K2C03 (23 g, 170 mmol) in DMF (60 mL). The mixture was stirred at 80C under N2 for 2 h, and then cooled to RT. The mixture was diluted with brine (100 mL) and the product was extracted with EtOAc (300 mL). The organic solution was washed with brine (100 mL), dried over MgS04, filtered and concentrated in vacuo. The product was purified by silica gel (0725) chromatography (120 g, 0-10% EtOAc in isohexane) to afford the title compound (2) (10.6 g, 87%) as a pale yellow oil: 1H NMR (400 MHz, CDCI3) delta: 7.25 - 7.12 (3H, m), 6.15 - 5.99 (1 H, m), 5.51 - 5.42 (1 H, m), 5.38 - 5.32 (1 H, m), 4.70 - 4.57 (2H, m)

References: [1]Chemistry - A European Journal,2014,vol. 20,p. 6733 - 6738.
[2]Journal of Medicinal Chemistry,2000,vol. 43,p. 2929 - 2937.
[3]Patent: WO2016/97004,2016,A1 .Location in patent: Page/Page column 88.

3
[ 459-57-4 ]
[ 141483-15-0 ]
4-(2-fluoro-5-trifluoromethyl-phenoxy)-benzaldehyde [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1873 - 1885.

4
[ 1895-39-2 ]
[ 141483-15-0 ]
[ 957146-67-7 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 2h;Product distribution / selectivity;	To a stirred solution of <strong>[141483-15-0]2-fluoro-5-trifluoromethyl-1-phenol</strong> (9.9 g, 54.9 mmol) in 100 ml of DMF (100 mL) and water (10 mL) was added sodium chlorodifluoroacetate (20.9 g, 137.2 mmol) and cesium carbonate (26.8 g, 82.3 mmol). The reaction mixture was stirred at 100 C. for 2 hours. After it cooled to room temperature, it was diluted with ethyl acetate (700 ml), washed with water (3×) and brine, dried over magnesium sulfate, filtered and concentrated. The crude product (colorless oil, volatile) was used for the next step without further treatment. 1H NMR (CDCl3, delta ppm): 6.6 (t, 1H), 7.3 (m, 1H), 7.6 (m, 2H).
	With potassium carbonate; In N,N-dimethyl-formamide; at 19 - 97℃; for 2h;Product distribution / selectivity;	A 100-L round bottom flask equipped with overhead stirrer, thermocouple, nitrogen inlet, condenser and steam bath was charged with <strong>[141483-15-0]2-fluoro-5-(trifluoromethyl)phenol</strong> (5.50 kg), sodium chlorodifluoroacetate (9.31 kg), and DMF (4 L). There was an exotherm to 46.7 C. when the 4 L of DMF was charged to the flask. The temperature of the reaction was immediately reduced to 19 C. by rapid cooling with an ice/water bath. An additional 37.3 L of DMF (total DMF, 41.3 L) was then slowly charged, maintaining the internal temperature below 30 C. After cooling to ambient temperature, water (5.5 L) was charged, resulting in a 10 C. exotherm. Potassium carbonate (5.28 kg) was then added. The ice water bath was removed and the batch was heated to 97 C. using a steam bath. The reaction was complete after aging for 2 h at 97 C., as evidenced by HPLC assay, with <1% starting material remaining. The reaction was cooled to ambient temperature, and water (42 L) was slowly added. The batch was transferred to a 170-L extractor and extracted with MTBE (2×18 L). The organic layers were combined and washed with water (1×11 L) and brine (1×11 L). The MTBE solution was pumped into a 22-L flask equipped with a thermocouple, distillation apparatus, and a heating mantle. The MTBE was distilled off at 55-118 C. and atmospheric pressure. The desired product was purified by distillation at 120-157 C. and atmospheric pressure, and was isolated as a clear oil.
	With caesium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 3h;	Sodium chlorodifluoroacetate (1.091 g, 6.94 mmol) and cesium carbonate (1.357 g, 4.16 mmol) were added to an N, N-dimethylformarmde (5 mL) solution of 2-fluoro-5-trifluoromethyl phenol containing 10 volume % water (0.55 mL), and the reaction mixture was heated for 3 h at 1000C. After cooling to room temperature, the reaction mixture was diluted with ethyl acetate and washed with water (3 X), brine (1 X) The organic layer was d?ed over sodium sulfate and concentrated to obtain the desired product (650 mg), which was used in the next step without further purification.

References: [1]Patent: US2007/265332,2007,A1 .Location in patent: Page/Page column 14.
[2]Patent: US2007/265332,2007,A1 .Location in patent: Page/Page column 26-27.
[3]Patent: WO2008/54675,2008,A2 .Location in patent: Page/Page column 43.

5
[ 141483-15-0 ]
[ 1254781-50-4 ]
[ 1254781-85-5 ]

Yield	Reaction Conditions	Operation in experiment
	With N-chloro-succinimide; trifluorormethanesulfonic acid; In acetic acid; at 60℃; for 20h;	To a solution of 2-fluoro-5-trifluoromethyl phenol (1080 mg, 6 mmol) in AcOH (12 mL) was added triflic acid (0.265 mL, 3 mmol) and NCS (881 mg, 6.6 mmol), and the mixture was heated to 60 C. for 20 hours. AcOH was removed and the residue was diluted with ethyl acetate, washed with water and brine, and concentrated. The crude products were then separated by reversed-phase HPLC with MeCN/0.5%TFA in water (20-70%) as the eluent to afford the desired products.

References: [1]Patent: US2007/265332,2007,A1 .Location in patent: Page/Page column 17.

6
[ 4333-56-6 ]
[ 141483-15-0 ]
[ 1056942-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; sodium iodide; In N,N-dimethyl-formamide; at 150℃;	To a solution of 2-fluoro-5-trifluoromethyl phenol in DMF (2 mL) was added cyclopropyl bromide (2 eq.), Nal (1.0 mol %) and cesium carbonate (3 eq.). The reaction mixture was heated in a pressure tube at 150 C. overnight. The completion of the reaction was confirmed by LCMS. The reaction mixture was then diluted with ethyl acetate, washed with water and extracted with ethyl acetate (3×). The combined organic layer was dried over sodium sulfate, filtered, and concentrated to yield the crude product which was used in the next step without further purification.

References: [1]Patent: US2007/265332,2007,A1 .Location in patent: Page/Page column 18.

7
[ 75-03-6 ]
[ 141483-15-0 ]
[ 1056942-33-6 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 75℃;	To a solution of 2-fluoro-5-trifluoromethyl phenol in DMF (2 mL) was added iodoethane (2 eq.) and cesium carbonate (3 eq.). The reaction mixture was heated at 75 C. overnight. The completion of the reaction was confirmed by LCMS. The reaction mixture was then diluted with ethyl acetate, washed with water and extracted with ethyl acetate (3×). The combined organic layer was dried over sodium sulfate, filtered and concentrated to yield the crude product which was used in the next step without further purification.

References: [1]Patent: US2007/265332,2007,A1 .Location in patent: Page/Page column 19.

8
[ 141483-15-0 ]
2-[4-(2-Fluoro-5-trifluoromethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic Acid Amide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1873 - 1885.

9
[ 141483-15-0 ]
[ 289891-93-6 ]