{5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 479204
• Molecular Formular: C17H15F4NO2
• Molecular Mass: 341.3001128
• Monoisotopic Mass: 341.10389161
• SMILES: c1(C(F)(F)F)cc(c2c3c(cc(c2)F)CC(O3)CN)ccc1OC
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(c(c1)C(F)(F)F)OC)F
• InChI: InChI=1S/C17H15F4NO2/c1-23-15-3-2-9(6-14(15)17(19,20)21)13-7-11(18)4-10-5-12(8-22)24-16(10)13/h2-4,6-7,12H,5,8,22H2,1H3
• InChIKey: XCCQFCAXLRADMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66286
• LogD (pH = 7.4): 1.7481902
• Log P: 3.6283507
• Molar Refractivity: 81.2403 cm^3
• Polarizability: 31.421577 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -4.04
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3