[(2,5-difluorophenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase编号: 310963
• 分子式: C15H15F2NO
• 平均质量: 263.2825064
• 单一同位素质量: 263.11217055
• SMILES: c1(c(ccc(c1)F)F)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1cc(F)ccc1F
• InChI: InChI=1S/C15H15F2NO/c1-19-14-5-2-11(3-6-14)9-18-10-12-8-13(16)4-7-15(12)17/h2-8,18H,9-10H2,1H3
• InChIKey: AXESQELEMGFISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-difluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [(2,5-difluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• 别名: (2,5-difluorobenzyl)(4-methoxybenzyl)amine

登记号

• CAS号: 212393-25-4
• MDL号: MFCD01135223

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9030565
• LogD (pH = 7.4): 2.637423
• Log P: 3.3838003
• 摩尔折射率: 70.8146 cm^3
• 极化性: 26.961273 Å^3
• 极化表面积: 21.26 Å^2