2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 375816
• Molecular Formular: C19H23FN2
• Molecular Mass: 298.3977232
• Monoisotopic Mass: 298.18452697
• SMILES: N1(CC(c2c(F)cccc2)CC1)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C19H23FN2/c20-19-4-2-1-3-18(19)17-10-12-22(14-17)13-16-7-5-15(6-8-16)9-11-21/h1-8,17H,9-14,21H2
• InChIKey: WKHJUFWJOKHHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9067981
• LogD (pH = 7.4): -0.6878249
• Log P: 3.3763485
• Molar Refractivity: 90.1531 cm^3
• Polarizability: 34.645485 Å^3
• Polar Surface Area: 29.26 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: 2.84
• LOG S: -2.79
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5