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CAS No. : | 121-01-7 | MDL No. : | MFCD00007365 |
Formula : | C7H5F3N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HOTZLWVITTVZGY-UHFFFAOYSA-N |
M.W : | 206.12 | Pubchem ID : | 67128 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.67 |
TPSA : | 71.84 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) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 1.15 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 3.36 |
Log Po/w (MLOGP) : | 1.37 |
Log Po/w (SILICOS-IT) : | 0.03 |
Consensus Log Po/w : | 1.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.661 mg/ml ; 0.00321 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.02 |
Solubility : | 0.196 mg/ml ; 0.000953 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 1.0 mg/ml ; 0.00488 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
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: |
* 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 |
---|---|---|
85% | With sodium hydroxide In <i>N</i>-methyl-acetamide; methanol; ammonia; water | Example 8 Preparation of 4-nitro-2-trifluoromethylaniline A solution of 3.82 g (0.02 mol) of 3-trifluoromethylnitrobenzene, 3.3 g (0.02 mol) of N,N-diethylthiocarbamoylsulphenamide and 0.8 ml (0.02 mol) of methanol in 15 ml of dimethylformamide was added dropwise to a stirred suspension of 4 g (0.1 mol) of sodium hydroxide in 40 ml of dry liquid ammonia. During the addition the mixture was cooled externally to ensure only slight refluxing of ammonia. After the addition was complete (after 10 minutes) the mixture was stirred at -30° to -33° C. for 6 hours and ammonia was evaporated until the temperature of the mixture reached 0° C. The mixture was then cooled to -10° C. and 120 ml of water were added dropwise while keeping the temperature below +15° C. 3 ml of light petroleum were added to protect the mixture from exposure to air and the whole mixture was then stirred for 15 mins. and left to stand overnight. The precipitate was filtered and air-dried to give 3.5 g (85percent) of the product which had a melting point of 85°-89° C. It consisted of 92-93percent of the required 4-nitro-2-trifluoromethylaniline which was contaminated with 4-nitro-3-trifluoromethylaniline produced from the 2-trifluoromethylnitrobenzene which had contaminated the starting material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydroxide In <i>N</i>-methyl-acetamide; methanol; ammonia; water | Example 8 Preparation of 4-nitro-2-trifluoromethylaniline A solution of 3.82 g (0.02 mol) of 3-trifluoromethylnitrobenzene, 3.3 g (0.02 mol) of N,N-diethylthiocarbamoylsulphenamide and 0.8 ml (0.02 mol) of methanol in 15 ml of dimethylformamide was added dropwise to a stirred suspension of 4 g (0.1 mol) of sodium hydroxide in 40 ml of dry liquid ammonia. During the addition the mixture was cooled externally to ensure only slight refluxing of ammonia. After the addition was complete (after 10 minutes) the mixture was stirred at -30° to -33° C. for 6 hours and ammonia was evaporated until the temperature of the mixture reached 0° C. The mixture was then cooled to -10° C. and 120 ml of water were added dropwise while keeping the temperature below +15° C. 3 ml of light petroleum were added to protect the mixture from exposure to air and the whole mixture was then stirred for 15 mins. and left to stand overnight. The precipitate was filtered and air-dried to give 3.5 g (85percent) of the product which had a melting point of 85°-89° C. It consisted of 92-93percent of the required 4-nitro-2-trifluoromethylaniline which was contaminated with 4-nitro-3-trifluoromethylaniline produced from the 2-trifluoromethylnitrobenzene which had contaminated the starting material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With N-chloro-succinimide In acetonitrile at 150℃; for 0.25 h; Microwave irradiation | 2-Chloro-4-nitro-6-trifluoromethylaniline; 4-Nitro-2-trifluoromethylaniline (15 g) and N-chlorosuccinimide (10.7 g) dissolved in acetonitril (100 ml) was heated to 150 0C for 15 minutes in a sealed microwave process vial. The reaction mixture was cooled to ambient temperature and poured into 5percent sodium hydroxide (500 ml) and ethylacetate (400 ml). After seperation the organic phase was dried (MgSO4), filtered and concentrated in vacuo, followed by purification by flash chromatography to furnish 17.0 g (97percent yield) of the title compound as a yellow solid. LC- MS (m/z) 240 (MH+); tR =4.76, (UV, ELSD) 97percent, 96percent. 1H NMR (500 MHz, DMSOd6): 7.15 (s, 2H), 8.15 (d, IH), 8.40 (d, IH). |
75% | With N-chloro-succinimide In acetonitrile at 150℃; for 0.166667 h; Microwave | 4-Nitro-2-trifluoromethyl-phenylamine (5.6 g) and N-chlorosuccinimide (4.0 g) were suspended in acetonitrile (15 mL) and heated to 150°C for 10 minutes in a sealed microwave process vial. Ethyl acetate (80 mL) was added and the organic phase was washed with 5percent aqueous NaOH (2x 50 mL), water (2x 50 mL) and brine (2x 50 mL). The organic phase was dried over magnesium sulfate and concentrated in vacuo. The crude product was purified by flash chromatography to furnish 4.9 g (75percent yield) of the title compound as a yellow solid.'H NMR (500 MHz, CDC13) : 5.35 (b, 2H), 8. 35 (b, 1H), 8.37 (b, 1H). |
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