[2-(3-chloro-4-fluorophenyl)phenyl]methanamine

• ChemBase ID: 518154
• Molecular Formular: C13H11ClFN
• Molecular Mass: 235.6845432
• Monoisotopic Mass: 235.05640526
• SMILES: c1(cc(c(cc1)F)Cl)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H11ClFN/c14-12-7-9(5-6-13(12)15)11-4-2-1-3-10(11)8-16/h1-7H,8,16H2
• InChIKey: HHTZPCSVDLBPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chloro-4-fluorophenyl)phenyl]methanamine
• IUPAC Traditional name: [2-(3-chloro-4-fluorophenyl)phenyl]methanamine
• Synonyms: 1-(3'-chloro-4'-fluorobiphenyl-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4902338
• LogD (pH = 7.4): 1.2873902
• Log P: 3.4929862
• Molar Refractivity: 64.6888 cm^3
• Polarizability: 26.18089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.46
• LOG S: -2.87
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2