N-{3-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetamide

• ChemBase ID: 820040
• Molecular Formular: C15H15FN2O
• Molecular Mass: 258.2908032
• Monoisotopic Mass: 258.11684133
• SMILES: c1(c2cc(NC(=O)C)ccc2)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1cccc(c1)NC(=O)C)F
• InChI: InChI=1S/C15H15FN2O/c1-10(19)18-13-4-2-3-12(8-13)14-7-11(9-17)5-6-15(14)16/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: SQDIYVHNYXAVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetamide
• Synonyms: N-[5'-(aminomethyl)-2'-fluorobiphenyl-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85238725
• LogD (pH = 7.4): 0.15167451
• Log P: 2.126652
• Molar Refractivity: 74.747 cm^3
• Polarizability: 29.175577 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.2
• LOG S: -2.96
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3