2-(methylamino)-N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 35472
• Molecular Formular: C10H11F3N2O
• Molecular Mass: 232.2023496
• Monoisotopic Mass: 232.08234764
• SMILES: C(c1c(NC(=O)CNC)cccc1)(F)(F)F
• Canonical SMILES: CNCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O/c1-14-6-9(16)15-8-5-3-2-4-7(8)10(11,12)13/h2-5,14H,6H2,1H3,(H,15,16)
• InChIKey: AWFQIOMHGADMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-(methylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-(Methylamino)-N-[2-(trifluoromethyl)phenyl]-acetamide

Database IDs

• MDL Number: MFCD06335063
• PubChem SID: 160998779
• PubChem CID: 2114003

CALCULATED PROPERTIES

• Acid pKa: 12.315925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1588469
• LogD (pH = 7.4): 0.53371745
• Log P: 1.5972552
• Molar Refractivity: 55.029 cm^3
• Polarizability: 19.743877 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false