2-{[4-(2-chloro-4-fluorophenyl)phenyl]methoxy}ethan-1-amine

• ChemBase ID: 695743
• Molecular Formular: C15H15ClFNO
• Molecular Mass: 279.7371032
• Monoisotopic Mass: 279.08262001
• SMILES: c1(c(ccc(c1)F)c1ccc(cc1)COCCN)Cl
• Canonical SMILES: NCCOCc1ccc(cc1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C15H15ClFNO/c16-15-9-13(17)5-6-14(15)12-3-1-11(2-4-12)10-19-8-7-18/h1-6,9H,7-8,10,18H2
• InChIKey: XONHFLWFQLQQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46295524
• LogD (pH = 7.4): 1.4389951
• Log P: 3.4460108
• Molar Refractivity: 75.7323 cm^3
• Polarizability: 30.530981 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -2.92
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5