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CAS No. : | 220228-03-5 | MDL No. : | MFCD00083531 |
Formula : | C8H4F3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TVSLNRQODQRVJZ-UHFFFAOYSA-N |
M.W : | 171.12 | Pubchem ID : | 2777959 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.84 |
TPSA : | 23.79 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 1.88 |
Log Po/w (WLOGP) : | 3.43 |
Log Po/w (MLOGP) : | 3.05 |
Log Po/w (SILICOS-IT) : | 3.39 |
Consensus Log Po/w : | 2.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.698 mg/ml ; 0.00408 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 1.7 mg/ml ; 0.00996 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.72 |
Solubility : | 0.0325 mg/ml ; 0.00019 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With 18-crown-6 ether In acetonitrile at 50℃; for 3 h; | 3,4,5-trifluorobenzylbromide (5.00 g, 22.2 mmol) (manufactured by Tokyo Kasei Kogyo Co., Ltd.) in acetonitrile (40 ml) solution in water (10 ml),potassium cyanide (1.74 g, 26.7 mmol) and 18-crown-6-ether (manufactured byTokyo Kasei Kogyo Co., Ltd.) and (0.590 g, 2.22 mmol) was added at roomtemperature and stirred for 3 hours at 50 ° C. To the reaction mixture waspoured into water and extracted with ethyl acetate. The extract was washed withsaturated brine, dried over anhydrous sodium sulfate, and concentrated underreduced pressure. The concentrate was purified by silica gel columnchromatography and purified by (elution solvent ethyl acetate / n-hexane = 1/3)to give a colorless oil (yield 3.74 g, 98percent yield). Sodium hydride indimethoxyethane solution (40ml) of the resulting oil (60percent, 2.19g, 54.6mmol) wasadded and methyl iodide (15.5g, 110mmol) at 0 ° C, 1 at room temperature timeand stirred. To the reaction mixture was poured into water and extracted withethyl acetate. The extract was washed with saturated brine, dried overanhydrous sodium sulfate, and concentrated under reduced pressure. Theconcentrate was purified by silica gel column chromatography and purified by(elution solvent ethyl acetate / n-hexane = 1/5) to give a white solid (Yield4.00 g, 92percent yield). Obtained after stirring for 2 h with acetic acid solution(20ml) in 60percent aqueous sulfuric acid (40 ml) was added 120. ° C solid sodiumnitrite (6.90 g, 100 mmol) was added at room temperature, 2 in 90 ° C time and stirred.After washing the reaction mixture was poured ice water the precipitated solidwith water to give a white solid (Yield 3.86 g, 87percent yield) by vacuum drying. Tothe resulting solid in dichloromethane (40 ml) oxalyl chloride (3.36g,26.5mmol) and N, was added N- Dimethylformamide (0.10 mmol), and refluxed for 1hour. The reaction solution was concentrated under reduced pressure, to give ayellow solid (4.63g). The resulting solid in tetrahydrofuran (40 ml) lithiumaluminum hydride (686mg, 18.1mmol) was added at 0 ° C, and stirred at roomtemperature for 1 hour. To the reaction mixture was poured into diethyl etherand stirred for 1 hour at room temperature was added a small amount of water.Except for the precipitate by suction filtration, dried over anhydrous sodiumsulfate, and concentrated under reduced pressure. The concentrate was purifiedby silica gel column chromatography and purified by (elution solvent ethylacetate / n-hexane = 1/3) to give the title compound as a colorless oil (yield3.13 g, 87percent yield). |
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