[4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine

• ChemBase ID: 620865
• Molecular Formular: C13H13FN2O
• Molecular Mass: 232.2535232
• Monoisotopic Mass: 232.10119127
• SMILES: c1(c2c(nccc2)OC)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1cccnc1OC)F
• InChI: InChI=1S/C13H13FN2O/c1-17-13-10(3-2-6-16-13)11-7-9(8-15)4-5-12(11)14/h2-7H,8,15H2,1H3
• InChIKey: BMOZHJSUXMRMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine
• IUPAC Traditional name: [4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine
• Synonyms: 1-[4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86664706
• LogD (pH = 7.4): 0.16865419
• Log P: 2.1080554
• Molar Refractivity: 64.5038 cm^3
• Polarizability: 25.921408 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -1.51
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3