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

• ChemBase编号: 807129
• 分子式: C11H14F3NO
• 平均质量: 233.2301696
• 单一同位素质量: 233.10274873
• SMILES: N[C@H](C(F)(F)F)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C11H14F3NO/c1-6-4-8(10(15)11(12,13)14)5-7(2)9(6)16-3/h4-5,10H,15H2,1-3H3/t10-/m0/s1
• InChIKey: LRTBBGXPNDXVLC-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.886625
• LogD (pH = 7.4): 2.9816916
• Log P: 2.9830492
• 摩尔折射率: 56.1973 cm^3
• 极化性: 20.843306 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%