{3-[4-(trifluoromethyl)phenyl]propyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 116872
• 分子式: C20H24F3NO3
• 平均质量: 383.4046696
• 单一同位素质量: 383.17082829
• SMILES: C(c1ccc(cc1)CCCNCc1cc(c(c(c1)OC)OC)OC)(F)(F)F
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3NO3/c1-25-17-11-15(12-18(26-2)19(17)27-3)13-24-10-4-5-14-6-8-16(9-7-14)20(21,22)23/h6-9,11-12,24H,4-5,10,13H2,1-3H3
• InChIKey: SCRFURNYKRHJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(trifluoromethyl)phenyl]propyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {3-[4-(trifluoromethyl)phenyl]propyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: {3-[4-(trifluoromethyl)phenyl]propyl}(3,4,5-trimethoxybenzyl)amine

登记号

• MDL号: MFCD16631771
• PubChem SID: 162102705
• PubChem CID: 45496541

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2123474
• LogD (pH = 7.4): 2.2572615
• Log P: 4.394132
• 摩尔折射率: 98.6379 cm^3
• 极化性: 37.296608 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.38124

产品相关信息

• 纯度: 95+%