[3-(2-chloro-6-methoxyphenyl)-4-fluorophenyl]methanamine

• ChemBase ID: 524571
• Molecular Formular: C14H13ClFNO
• Molecular Mass: 265.7105232
• Monoisotopic Mass: 265.06696994
• SMILES: c1(c2c(Cl)cccc2OC)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1c(Cl)cccc1OC)F
• InChI: InChI=1S/C14H13ClFNO/c1-18-13-4-2-3-11(15)14(13)10-7-9(8-17)5-6-12(10)16/h2-7H,8,17H2,1H3
• InChIKey: UCUWZCMINHUGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chloro-6-methoxyphenyl)-4-fluorophenyl]methanamine
• IUPAC Traditional name: [3-(2-chloro-6-methoxyphenyl)-4-fluorophenyl]methanamine
• Synonyms: 1-(2'-chloro-6-fluoro-6'-methoxybiphenyl-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3609983
• LogD (pH = 7.4): 1.3954977
• Log P: 3.335315
• Molar Refractivity: 71.152 cm^3
• Polarizability: 28.68332 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -3.32
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3