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

• ChemBase编号: 807111
• 分子式: C12H16F3N
• 平均质量: 231.2573496
• 单一同位素质量: 231.12348418
• SMILES: N[C@H](C(F)(F)F)c1c(c(c(c(c1)C)C)C)C
• Canonical SMILES: Cc1cc(c(c(c1C)C)C)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C12H16F3N/c1-6-5-10(11(16)12(13,14)15)9(4)8(3)7(6)2/h5,11H,16H2,1-4H3/t11-/m0/s1
• InChIKey: WFFVMPBITUOCHF-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.066842
• LogD (pH = 7.4): 4.166138
• Log P: 4.167563
• 摩尔折射率: 59.8165 cm^3
• 极化性: 21.770796 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%