(1S)-2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethan-1-amine

• ChemBase编号: 806890
• 分子式: C11H14F3N
• 平均质量: 217.2307696
• 单一同位素质量: 217.10783411
• SMILES: N[C@H](C(F)(F)F)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C11H14F3N/c1-6-4-7(2)9(8(3)5-6)10(15)11(12,13)14/h4-5,10H,15H2,1-3H3/t10-/m0/s1
• InChIKey: AYAFQEQCFBEARH-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethan-1-amine
• IUPAC传统名: (1S)-2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethanamine
• 别名: (1S)-2,2,2-TRIFLUORO-1-(2,4,6-TRIMETHYLPHENYL)ETHYLAMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5620313
• LogD (pH = 7.4): 3.6528516
• Log P: 3.6541417
• 摩尔折射率: 54.7753 cm^3
• 极化性: 20.024738 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%