N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide

• ChemBase ID: 276100
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: C(c1cc(CNCC(=O)NC)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O/c1-15-10(17)7-16-6-8-3-2-4-9(5-8)11(12,13)14/h2-5,16H,6-7H2,1H3,(H,15,17)
• InChIKey: AWMPRYLANMHZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide
• IUPAC Traditional name: N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide
• Synonyms: N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide

Database IDs

• MDL Number: MFCD11151676
• PubChem SID: 164332010
• PubChem CID: 28573706

CALCULATED PROPERTIES

• Acid pKa: 13.764134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1876423
• LogD (pH = 7.4): 0.5467429
• Log P: 1.3041599
• Molar Refractivity: 58.0832 cm^3
• Polarizability: 21.556095 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%