2-[3-(5-fluoro-2-methylphenyl)phenyl]ethan-1-amine

• ChemBase ID: 452166
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: c1(c2cc(ccc2)CCN)c(ccc(c1)F)C
• Canonical SMILES: NCCc1cccc(c1)c1cc(F)ccc1C
• InChI: InChI=1S/C15H16FN/c1-11-5-6-14(16)10-15(11)13-4-2-3-12(9-13)7-8-17/h2-6,9-10H,7-8,17H2,1H3
• InChIKey: MXAJAEOUQQPLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-fluoro-2-methylphenyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(5-fluoro-2-methylphenyl)phenyl]ethanamine
• Synonyms: 2-(5'-fluoro-2'-methylbiphenyl-3-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.68185025
• LogD (pH = 7.4): 1.3969826
• Log P: 3.691024
• Molar Refractivity: 69.6802 cm^3
• Polarizability: 27.87949 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: 3.7
• LOG S: -3.02
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3