[(4-ethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine

• ChemBase编号: 311334
• 分子式: C17H20FNO
• 平均质量: 273.3452032
• 单一同位素质量: 273.15289249
• SMILES: c1(F)ccc(cc1)CCNCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNCCc1ccc(cc1)F
• InChI: InChI=1S/C17H20FNO/c1-2-20-17-9-5-15(6-10-17)13-19-12-11-14-3-7-16(18)8-4-14/h3-10,19H,2,11-13H2,1H3
• InChIKey: FHHNPFFTBMVGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine
• IUPAC传统名: [(4-ethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine
• 别名: (4-ethoxybenzyl)[2-(4-fluorophenyl)ethyl]amine

登记号

• CAS号: 423734-70-7
• MDL号: MFCD02052658

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6859002
• LogD (pH = 7.4): 1.5939385
• Log P: 3.8865676
• 摩尔折射率: 80.1018 cm^3
• 极化性: 30.903536 Å^3
• 极化表面积: 21.26 Å^2