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[ CAS No. 2106-18-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2106-18-5
Chemical Structure| 2106-18-5
Structure of 2106-18-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2106-18-5 ]

CAS No. :2106-18-5 MDL No. :MFCD00236322
Formula : C7H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :UKRYEFFTFFRSPY-UHFFFAOYSA-N
M.W : 180.10 Pubchem ID :2777283
Synonyms :

Calculated chemistry of [ 2106-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.08
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 3.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.0892 mg/ml ; 0.000495 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.108 mg/ml ; 0.000601 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0898 mg/ml ; 0.000499 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 2106-18-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H224-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2106-18-5 ]

* 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 [ 2106-18-5 ]

[ 2106-18-5 ] Synthesis Path-Downstream   1~14

YieldReaction ConditionsOperation in experiment
...presented by the following formula (4) which can respectively correspond to the formula (1) can be obtained. (D) Fluorine substituted aromatic compound represented by the formula (4) corresponding to the hydroxy compound wherein X1 is a substituent of the group (a) in the formula(1): ... 2-fluorobenzophenone, 3-fluorobenzophenone, 4-fluorobenzophenone, 2-trifluoromethylfluorobenzene, 3-trifluoromethylfluorobenzene, 4-trifluoromethylfluorobenzene, 2-trichloromethylfluorobenzene, 3-trichloromethylfluorobenzene, 4-trichloromethylfluorobenzene, 2-trifluoromethoxyfluorobenzene, 3-trifluoromethoxyfluorobenzene, 4-trifluoromethoxyfluorobenzene, 2-trichloromethoxyfluorobenzene, 3-trichloromethoxyfluorobenzene, 4-trichloromethoxyfluorobenzene, 2-fluorophenylmethylsulfone, 3-fluorophenylmethylsulfone, ...
  • 2
  • 4-propyl-1-piperidone [ No CAS ]
  • [ 2106-18-5 ]
  • 4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-propylpiperidin-4-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With lithium diisopropyl amide; In tetrahydrofuran; hexane; water; at -78℃; for 1.5h; Example 20: 4-[2-FLUORO-3-(TRIFLUOROMETHOXY)PHENYL]-1-PROPYLPIPERIDIN-4-OL To a solution of <strong>[2106-18-5]1-fluoro-2-(trifluoromethoxy)benzene</strong> (1.22 g, 6.77 mmol) in dry tetrahydrofurane (30 ml) at-78 C, under nitrogen, lithium diisopropylamide (2.5 M in hexane, 3.0 ml, 7.45 mmol) was added dropwise. The mixture was stirred for 1 h after which a solution of newly distilled 4-propyl-1-piperidone (0.96 g, 6.77 mmol) in dry tetrahydrofuran (20 ml) was added drop wise. The resulting mixture was stirred at-78 C for 30 min and then brought to ambient temperature. Water (100 ml) was added and the mixture was extracted with ethylacetate (3x100 ml). The combined organic phases was dried (MgS04), filtered and evaporated to dryness. The oily residue was purified by flash column chromatography (ethylacetate/methanol, 1: 1) to give the title compound (0.83 g). MS m/z (rel. intensity, 70 eV) 321 (M+, 5), 293 (14), 292 (bp), 274 (25), 207 (10).
  • 3
  • [ 2106-18-5 ]
  • [ 1386459-72-8 ]
YieldReaction ConditionsOperation in experiment
To a solution of <strong>[2106-18-5]1-fluoro-2-(trifluoromethoxy)benzene</strong> [2106-18-5] (20.0 g, 111 mmol) in dry THF (200 mL), cooled to -78C, was added dropwise n-BuLi (2.5 M solution in n-hexane; 65 mL, 160 mmol) and subsequently TMEDA (60 mL). The reaction mixture was stirred for additional 60 min at -78C, followed by addition of a solution of iodine (30.2 g, 120 mmol) in dry THF (50 mL). The resulting mixture was stirred for 1 h and then quenched by addition of a saturated aqueous NH4CI solution (20 mL). The organic layer was washed with 1 N HCI, water and brine, and dried over MgS04. Volatiles were removed in vacuo to afford the title compound as yellow oil. The product was used in the next reaction step without further purification. MS (LC/MS): 306.0 [M+H]+.
  • 4
  • [ 2106-18-5 ]
  • [ 1386459-73-9 ]
  • 5
  • [ 2106-18-5 ]
  • [ 1386459-74-0 ]
  • 6
  • [ 2106-18-5 ]
  • [ 1366406-64-5 ]
  • 7
  • [ 2106-18-5 ]
  • 1-fluoro-4-nitro-2-trifluoromethoxybenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With sulfuric acid; nitric acid; at -5 - 40℃; for 12h; To a 500 mL three-necked flask, concentrated sulfuric acid (20 mL, 0.35 mol, 3.5 eq)The raw material o-fluorotrifluoromethoxybenzene (18 g, 0.1 mol, 1 eq) was added portionwise with stirring,After stirring for half an hour the solution is clear,Cool to -5 C with ice-salt bath,Concentrated nitric acid (6.6 mL, 0.1 mol, 1 eq) was slowly added dropwise,The reaction is exothermic, the dropping rate to maintain the internal temperature does not exceed 0 ,After the addition is completed,After stirring at 0 C for 1 hour,Heated to 40 C and stirred for 12h,After the reaction solution was cooled to room temperature,Slowly poured into crushed ice, and constantly stirring,A large number of yellow solid precipitation, suction filtration,The filter cake was washed three times with water, drained,Dried under vacuum to give a yellow solid 18g, yield 80%, HPLC purity 95%.
  • 8
  • [ 2106-18-5 ]
  • [ 113421-98-0 ]
  • 9
  • [ 462-06-6 ]
  • 2-(3,5-bis(trifluoromethyl)phenyl)-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d]imidazole [ No CAS ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
YieldReaction ConditionsOperation in experiment
With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20℃; for 16h;Glovebox; Irradiation; Sealed tube; Inert atmosphere; General procedure: In a glovebox, to an oven-dried 20 mL screw cap vial was added 2- (3, 5-bis (trifluoromethyl) phenyl) -4-nitro-l- (trifluoromethoxy) -6- (trifluoromethyl) -lii-benzo [d] imidazole (1) (105 mg, 0.200 mmol, 1.00 equiv) , arene (2.00 mmol, 10.0 equiv) and Ru (bpy) 3 ( REe) 2, (0.0516 mg, 0.0600 pmol, 0.0300 moll) . Then MeCN (1.00 mL, 0.200 M) and a magnetic stir bar were added. The vial was capped and taken out of the glovebox. The reaction mixture was then stirred and irradiated with a 10 W LED (402 nm) at room temperature. After 16 h, an internal standard PhCF3 (5.84 mg, 4.95 pL, 0.04 mmol, 0.200 equiv) was added to the reaction vial, 0.200 mL of the resulting mixture was transferred to a 2 mL vial containing 0.500 mL of CDCI3. After the yield was determined using 19F NMR, the NMR sample was combined with the rest of the reaction mixture and the solvent was removed in vacuo. The crude material was purified by HPLC under noted conditions. The fractions containing the desired product were combined and extracted with CDCI3 (3 1 mL) , dried with magnesium sulfate, and filtered. The filtrate was concentrated in vacuo to furnish the desired product of trifluoromethoxylation . For volatile compounds, after purification by HPLC, the desired product was extracted with 1 mL CDC13 and then directly characterized. The NMR peaks are referring to CH3CN residue signal ^H-NMR: d 1.94, 13C~NMR: 5 118.26, 1.32).2
  • 10
  • [ 2106-18-5 ]
  • [ 22445-41-6 ]
  • C15H12F4O [ No CAS ]
  • 11
  • [ 462-06-6 ]
  • 4-cyano-1- (trifluoromethoxy)pyridin-1-ium bis((trifluoromethyl)sulfonyl)amide [ No CAS ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
  • 12
  • [ 462-06-6 ]
  • 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d][1,2,3]triazol-3-ium trifluoromethanesulfonate [ No CAS ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
YieldReaction ConditionsOperation in experiment
With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20℃; for 16h;Glovebox; Irradiation; Sealed tube; Inert atmosphere; General procedure: In a glovebox, to an oven-dried 20 mL screw cap vial was added 3- methyl-4-nitro-l- ( trifluoromethoxy) -6- (trifluoromethyl ) -1H- benzo[d] [1, 2, 3] triazol-3-ium trifluoromethanesulfonate (lb) (98.0 mg, 0.200 mmol, 1.00 equiv), arene (2.00 mmol, 10.0 equiv) and Ru (bpy) 3 (PFe) 2, (1.72 mg, 2.00 pmol, 1.00 mol%). Then MeCN (1.00 mL, 0.200 M) and a magnetic stir bar were added. The vial was capped and taken out of the glovebox. The reaction mixture was then stirred and irradiated with 2 of 10 W LED (Xmax = 447 nm) at room temperature. After 16 h, an internal standard PhCF3 (24.6 pL, 0.200 mmol, 1.00 equiv) was added to the reaction vial, 0.200 mL of the resulting mixture was transferred to a 2 mL vial containing 0.500 mL of CDC13. After the yield was determined using 19F NMR, the NMR sample was combined with the rest of the reaction mixture and the solvent was removed in vacuo. The crude material was purified by HPLC under noted conditions. The fractions containing the desired product were combined and extracted with CDC13 (3 x 10.0 mL) , dried with magnesium sulfate, and filtered unless otherwise noted. The filtrate was concentrated in vacuo to furnish the desired product of trifluoromethoxylation . For volatile compounds, after purification by HPLC, the desired product was extracted with 1 mL CDCI3 and then directly characterized. The NMR peaks are referring to CCN residue signal (1H-NMR : d 1.94, 13C-NMR: d 118.26, 1.32).2
  • 13
  • [ 2106-18-5 ]
  • [ 68-12-2 ]
  • [ 1373864-66-4 ]
  • 14
  • [ 348-54-9 ]
  • trifluoromethyl 4-fluorobenzene-1-sulfonate [ No CAS ]
  • [ 2106-18-5 ]
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