(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase编号: 799229
• 分子式: C9H7F6N
• 平均质量: 243.1489992
• 单一同位素质量: 243.04826855
• SMILES: N[C@@H](C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: N[C@@H](C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F6N/c10-8(11,12)6-3-1-5(2-4-6)7(16)9(13,14)15/h1-4,7H,16H2/t7-/m1/s1
• InChIKey: MSVVDWREITXLOD-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC传统名: (1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
• 别名: (R)-2,2,2-Trifluoro-1-(4-trifluoromethyl-phenyl)-ethylamine; (1R)-2,2,2-TRIFLUORO-1-[4-(TRIFLUOROMETHYL)PHENYL]ETHYLAMINE

登记号

• CAS号: 1187928-03-5

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9124873
• LogD (pH = 7.4): 2.9906328
• Log P: 2.991726
• 摩尔折射率: 45.6254 cm^3
• 极化性: 16.410704 Å^3
• 极化表面积: 26.02 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: 96%; 98%