2-[3-(2-chloro-4-fluorophenyl)phenyl]ethan-1-amine

• ChemBase ID: 355627
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: c1(c(cc(cc1)F)Cl)c1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C14H13ClFN/c15-14-9-12(16)4-5-13(14)11-3-1-2-10(8-11)6-7-17/h1-5,8-9H,6-7,17H2
• InChIKey: MIKVDBZDMNYXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7725605
• LogD (pH = 7.4): 1.4889244
• Log P: 3.7816474
• Molar Refractivity: 69.4438 cm^3
• Polarizability: 27.933474 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.19
• LOG S: -2.74
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3