2-{4-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetonitrile

• ChemBase ID: 703042
• Molecular Formular: C15H13FN2
• Molecular Mass: 240.2755232
• Monoisotopic Mass: 240.10627665
• SMILES: c1(c2ccc(cc2)CC#N)c(ccc(c1)CN)F
• Canonical SMILES: N#CCc1ccc(cc1)c1cc(CN)ccc1F
• InChI: InChI=1S/C15H13FN2/c16-15-6-3-12(10-18)9-14(15)13-4-1-11(2-5-13)7-8-17/h1-6,9H,7,10,18H2
• InChIKey: CZPVTCZZAVDXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetonitrile
• Synonyms: [5'-(aminomethyl)-2'-fluorobiphenyl-4-yl]acetonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39470148
• LogD (pH = 7.4): 0.6073319
• Log P: 2.5846386
• Molar Refractivity: 70.1709 cm^3
• Polarizability: 27.836908 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -2.38
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3