4,4-dimethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 795729
• 分子式: C12H14F3N
• 平均质量: 229.2414696
• 单一同位素质量: 229.10783411
• SMILES: c1c(c2c(cc1)C(CNC2)(C)C)C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1CNCC2(C)C)(F)F
• InChI: InChI=1S/C12H14F3N/c1-11(2)7-16-6-8-9(11)4-3-5-10(8)12(13,14)15/h3-5,16H,6-7H2,1-2H3
• InChIKey: ADVQKHHDRNBNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 4,4-dimethyl-8-(trifluoromethyl)-2,3-dihydro-1H-isoquinoline
• 别名: 4,4-DiMethyl-8-(trifluoroMethyl)-1,2,3,4-tetrahydroisoquinoline

登记号

• CAS号: 1203685-19-1

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.09765698
• LogD (pH = 7.4): 1.4624343
• Log P: 3.1923053
• 摩尔折射率: 57.459 cm^3
• 极化性: 21.264978 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%