{2-[4-(trifluoromethyl)phenyl]ethyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 116871
• 分子式: C19H22F3NO3
• 平均质量: 369.3780896
• 单一同位素质量: 369.15517823
• SMILES: C(c1ccc(cc1)CCNCc1cc(c(c(c1)OC)OC)OC)(F)(F)F
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H22F3NO3/c1-24-16-10-14(11-17(25-2)18(16)26-3)12-23-9-8-13-4-6-15(7-5-13)19(20,21)22/h4-7,10-11,23H,8-9,12H2,1-3H3
• InChIKey: BMDCJUWNAMQNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(trifluoromethyl)phenyl]ethyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {2-[4-(trifluoromethyl)phenyl]ethyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: {2-[4-(trifluoromethyl)phenyl]ethyl}(3,4,5-trimethoxybenzyl)amine

登记号

• PubChem SID: 162107080
• PubChem CID: 45496540

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7815563
• LogD (pH = 7.4): 1.9016947
• Log P: 3.9495637
• 摩尔折射率: 94.0369 cm^3
• 极化性: 35.470364 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.93924

产品相关信息

• 纯度: 95+%