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CAS No. : | 62451-84-7 | MDL No. : | MFCD04039762 |
Formula : | C10H9F3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GMEBDKGPPKAPEM-UHFFFAOYSA-N |
M.W : | 218.17 g/mol | Pubchem ID : | 2734603 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.31 |
TPSA : | 26.3 Ų |
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) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 2.95 |
Log Po/w (WLOGP) : | 3.57 |
Log Po/w (MLOGP) : | 2.99 |
Log Po/w (SILICOS-IT) : | 3.1 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.08 |
Solubility : | 0.18 mg/ml ; 0.000826 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.16 |
Solubility : | 0.149 mg/ml ; 0.000684 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.0369 mg/ml ; 0.000169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
100% | Heating / reflux | To a solution of (3-Trifluoromethyl-phenyl)-acetic acid in methanol (1200 mL) was added concentrated sulfuric acid (50 mL). The mixture was heated at reflux overnight. The solution was concentrated in vacuo and water (600 mL) was added to the residue. The solution was extracted with ethyl acetate (3.x.400 mL) and the organic layer was washed with water. The solution was dried over anhydrous sodium sulfate and purified with column chromatography (ethyl acetate: petroleum ether=1:20) to give the product (108 g, 100percent) as a yellow oil. |
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