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CAS No. : | 261944-56-3 | MDL No. : | MFCD01631613 |
Formula : | C7H4F5N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FFQALBCXGPYQGT-UHFFFAOYSA-N |
M.W : | 197.11 | Pubchem ID : | 2737649 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 35.76 |
TPSA : | 26.02 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) : | -5.74 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 2.48 |
Log Po/w (WLOGP) : | 4.57 |
Log Po/w (MLOGP) : | 3.41 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 3.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.9 |
Solubility : | 0.248 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.67 |
Solubility : | 0.42 mg/ml ; 0.00213 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.49 |
Solubility : | 0.0641 mg/ml ; 0.000325 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
23% | With pyridine; In dichloromethane; at 0 - 20℃; | Pentafluorophenyl chlorothionoformate (CAS no. 135192-53-9) (1.6 mL, 10 mmol) in dichloromethane (20 mL) was added dropwise to <strong>[261944-56-3]2,4-difluoro-5-(trifluoromethyl)aniline</strong> (CAS no. 261944-56-3) (1.80 g, 9.13 mmol) and pyridine (1.1 mL, 14 mmol) in dichloromethane (100 mL) at 0 0C. The resulting solution was allowed to warm to 20 0C and was stirred for 20 hours. The reaction mixture was washed sequentially with IM citric acid (100 mL), saturated NaHCO3 (100 mL), and saturated brine (100 mL). The organic layer was dried (MgSO4) and evaporated to afford crude product. The crude product was purified by flash chromatography on silica eluting with a gradient of 0 to 5% ethyl acetate in isohexane to afford the product (0.897 g, 23%). 1R NMR (300 MHz, DMSO) delta 4.25 (IH, s), 7.91 (IH, t), 8.06 (IH, t) |
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