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

• ChemBase ID: 559032
• Molecular Formular: C16H14FNO3
• Molecular Mass: 287.2856632
• Monoisotopic Mass: 287.09577153
• SMILES: c12c(c3cc4c(OCO4)cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H14FNO3/c17-11-3-10-4-12(7-18)21-16(10)13(6-11)9-1-2-14-15(5-9)20-8-19-14/h1-3,5-6,12H,4,7-8,18H2
• InChIKey: NLHIEQXCVZOYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4340838
• LogD (pH = 7.4): 0.6512464
• Log P: 2.531407
• Molar Refractivity: 74.5703 cm^3
• Polarizability: 30.307896 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.46
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2