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

• ChemBase编号: 310971
• 分子式: C16H18FNO
• 平均质量: 259.3186232
• 单一同位素质量: 259.13724242
• SMILES: c1(F)ccc(cc1)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO/c1-19-16-8-4-13(5-9-16)10-11-18-12-14-2-6-15(17)7-3-14/h2-9,18H,10-12H2,1H3
• InChIKey: MYDCSSSAWBKWMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418782-68-0
• MDL号: MFCD01135125

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.33603218
• LogD (pH = 7.4): 1.3003109
• Log P: 3.5297596
• 摩尔折射率: 75.3532 cm^3
• 极化性: 29.05986 Å^3
• 极化表面积: 21.26 Å^2