[5-fluoro-7-(3-fluoropyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 833290
• Molecular Formular: C14H12F2N2O
• Molecular Mass: 262.2546864
• Monoisotopic Mass: 262.09176945
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1ncccc1F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ncccc1F
• InChI: InChI=1S/C14H12F2N2O/c15-9-4-8-5-10(7-17)19-14(8)11(6-9)13-12(16)2-1-3-18-13/h1-4,6,10H,5,7,17H2
• InChIKey: KTQKKORVDQYREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-7-(3-fluoropyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-fluoro-7-(3-fluoropyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[5-fluoro-7-(3-fluoropyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7465096
• LogD (pH = 7.4): 0.33889216
• Log P: 2.2190535
• Molar Refractivity: 66.4909 cm^3
• Polarizability: 26.624619 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -1.67
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2