[2-(3,4-dimethoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine

• ChemBase编号: 122758
• 分子式: C12H16F3NO2
• 平均质量: 263.2561496
• 单一同位素质量: 263.11331342
• SMILES: C(F)(F)(F)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCC(F)(F)F)ccc1OC
• InChI: InChI=1S/C12H16F3NO2/c1-17-10-4-3-9(7-11(10)18-2)5-6-16-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
• InChIKey: UHWRNUXDCOQKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine
• 别名: N-(3,4-dimethoxyphenethyl)-2,2,2-trifluoroethanamine

登记号

• PubChem SID: 162217111
• PubChem CID: 12572873

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.299332
• LogD (pH = 7.4): 2.4575682
• Log P: 2.4600096
• 摩尔折射率: 62.4375 cm^3
• 极化性: 23.479023 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true