2-{[(4-chlorophenyl)methyl]amino}-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 736329
• Molecular Formular: C16H16ClFN2O
• Molecular Mass: 306.7624432
• Monoisotopic Mass: 306.09351904
• SMILES: c1(CNC(=O)CNCc2ccc(Cl)cc2)c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H16ClFN2O/c17-14-7-5-12(6-8-14)9-19-11-16(21)20-10-13-3-1-2-4-15(13)18/h1-8,19H,9-11H2,(H,20,21)
• InChIKey: PHARMMYBTPYAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: 2-[(4-chlorobenzyl)amino]-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.898364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38072452
• LogD (pH = 7.4): 2.1146877
• Log P: 2.897531
• Molar Refractivity: 81.7433 cm^3
• Polarizability: 31.543936 Å^3
• Polar Surface Area: 41.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -4.3
• Polar Surface Area: 41.13 Å^2