N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide

• ChemBase ID: 741173
• Molecular Formular: C16H20F4N2O
• Molecular Mass: 332.3364128
• Monoisotopic Mass: 332.15117615
• SMILES: C(c1cc(c(CNC(=O)C2N(C)CCCCC2)cc1)F)(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-22-8-4-2-3-5-14(22)15(23)21-10-11-6-7-12(9-13(11)17)16(18,19)20/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)
• InChIKey: FAGBCSXPHFJACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide
• Synonyms: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8396164
• LogD (pH = 7.4): 2.606769
• Log P: 3.3368008
• Molar Refractivity: 80.0826 cm^3
• Polarizability: 29.73022 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.76
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4