[(3-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine

• ChemBase编号: 310830
• 分子式: C16H18FNO
• 平均质量: 259.3186232
• 单一同位素质量: 259.13724242
• SMILES: c1c(F)cccc1CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1cccc(c1)F
• InChI: InChI=1S/C16H18FNO/c1-19-16-7-5-13(6-8-16)9-10-18-12-14-3-2-4-15(17)11-14/h2-8,11,18H,9-10,12H2,1H3
• InChIKey: MEOMVRCTJZCXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine
• IUPAC传统名: [(3-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine
• 别名: (3-fluorobenzyl)[2-(4-methoxyphenyl)ethyl]amine

登记号

• CAS号: 353779-40-5
• MDL号: MFCD01135552

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.34439635
• LogD (pH = 7.4): 1.3669297
• Log P: 3.5297596
• 摩尔折射率: 75.3532 cm^3
• 极化性: 29.059845 Å^3
• 极化表面积: 21.26 Å^2