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CAS No. : | 244246-71-7 | MDL No. : | MFCD13194482 |
Formula : | C7H5BrF3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DAXMSIHFYZSWNH-UHFFFAOYSA-N |
M.W : | 240.02 | Pubchem ID : | 12158132 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.55 |
TPSA : | 26.02 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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 1.82 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 4.21 |
Log Po/w (MLOGP) : | 3.3 |
Log Po/w (SILICOS-IT) : | 2.81 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.0937 mg/ml ; 0.00039 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.02 |
Solubility : | 0.227 mg/ml ; 0.000946 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.78 |
Solubility : | 0.0396 mg/ml ; 0.000165 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
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: |
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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 |
---|---|---|
23%; 28%; 29% | With potassium carbonate; nickel(II) hydroxide; In dimethyl sulfoxide; at 35℃; for 2h; | In the preparation method of the trifluoromethyl aromatic amine of the present embodiment, the aromatic amine is m-bromoaniline, and the other reactions and post-treatment processes are the same as those in Example 28, and three kinds of trifluoromethyl aromatic amine products are obtained. The preparation method of the trifluoromethyl aromatic amine of the present embodiment, the aromatic amine is aniline, and the nickel compound is nickel hydroxide.The base is potassium carbonate, and the reaction process parameters are: 1-trifluoromethyl-1,2-phenyliodo-3(H)-one (0.5 mmol, 1.0 eq).Aromatic amine (1.5 mmol, 3.0 eq), nickel hydroxide 10 mol%, potassium carbonate (1.5 mmol, 3.0 eq),DMSO (2 mL) was reacted at 35 C for 2 h, and the other reactions and workup procedures were the same as in Example 1. |
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