2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 123994
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: C(Oc1ccc(NC(=O)CNC)cc1)(F)(F)F
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O2/c1-14-6-9(16)15-7-2-4-8(5-3-7)17-10(11,12)13/h2-5,14H,6H2,1H3,(H,15,16)
• InChIKey: OIRPHHWRQRBBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2-(methylamino)-N-(4-(trifluoromethoxy)phenyl)acetamide

Database IDs

• PubChem SID: 162218347
• PubChem CID: 2081058

CALCULATED PROPERTIES

• Acid pKa: 13.7561655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64218545
• LogD (pH = 7.4): 1.0363233
• Log P: 2.1505184
• Molar Refractivity: 52.1256 cm^3
• Polarizability: 20.52558 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true