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

• ChemBase编号: 479204
• 分子式: C17H15F4NO2
• 平均质量: 341.3001128
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66286
• LogD (pH = 7.4): 1.7481902
• Log P: 3.6283507
• 摩尔折射率: 81.2403 cm^3
• 极化性: 31.421577 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.04
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3