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CAS No. : | 815-06-5 | MDL No. : | MFCD00009670 |
Formula : | C3H4F3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IQNHBUQSOSYAJU-UHFFFAOYSA-N |
M.W : | 127.07 | Pubchem ID : | 69948 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 19.73 |
TPSA : | 29.1 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 0.97 |
Log Po/w (XLOGP3) : | 0.66 |
Log Po/w (WLOGP) : | 1.56 |
Log Po/w (MLOGP) : | 0.29 |
Log Po/w (SILICOS-IT) : | 0.75 |
Consensus Log Po/w : | 0.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.91 |
Solubility : | 15.6 mg/ml ; 0.123 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.85 |
Solubility : | 18.1 mg/ml ; 0.142 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.11 |
Solubility : | 9.8 mg/ml ; 0.0771 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P305+P351+P338 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
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 |
---|---|---|
65% | With NaH In tetrahydrofuran; ethyl acetate; mineral oil | Example 6-B Trifluoroacetamide (300 mg; 0.63 mmol) in THF (2 mL) at 0° C. was treated with NaH 60percent dispersion in mineral oil (50 mg; 0.63 mmol) followed by Mel (60 μL; 0.94 mmol) and the reaction was stirred at room temperature overnight THF was evaporated, the residue was diluted with water and extracted with CH2Cl2. Combined organic layers were washed with saturated brine, dried over Na2SO4, concentrated and the crude was purified by flash chromatography over silica gel (eluding Hexanes/AcOEt 4:1 to 1:1) to give 200 mg (65percent) of N-methyltrifluoroacetamide. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80.7% | Stage #1: With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; Stage #2: With Glauber's salt In diethyl ether at -10℃; Stage #3: With hydrogenchloride In diethyl ether |
Preparation 562,2,2-Trifluoro-N-methylethanamine hydrochloride.; /\\ /CH3 F3C N 3 HTo a solution of lithium aluminiumhydride (69g, 1.8mol) in 100OmL of ether was added a solution of 2,2,2-trifluoro-N-methylacetamide (86g, 0.6mol) in ether at O0C and the reaction mixture was stirred at room temperature overnight. Sodium sulfate decahydrate was added to the mixture at -1O0C and the resulting suspension was filtered. Dry HCI gas was then bubbled into the filtrate to give a white solid. Isolation of the solid followed by recrystallization from methanol/ diethyl ether provided the title compound as a white solid (73g, 80.7percent yield). |
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