2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-amine

• ChemBase编号: 806987
• 分子式: C8H5F6N
• 平均质量: 229.1224192
• 单一同位素质量: 229.03261849
• SMILES: NC(C(F)(F)F)c1cc(c(c(c1)F)F)F
• Canonical SMILES: NC(C(F)(F)F)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H5F6N/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7H,15H2
• InChIKey: KRFBRUSCINUESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-amine
• IUPAC传统名: 2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
• 别名: 2,2,2-TRIFLUORO-1-(3,4,5-TRIFLUORO-PHENYL)-ETHYLAMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.492755
• LogD (pH = 7.4): 2.5413275
• Log P: 2.5419834
• 摩尔折射率: 40.3009 cm^3
• 极化性: 14.597 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%