2,2,2-trifluoro-1-(4-fluoronaphthalen-1-yl)ethan-1-amine

• ChemBase编号: 807038
• 分子式: C12H9F4N
• 平均质量: 243.2001728
• 单一同位素质量: 243.06711217
• SMILES: NC(C(F)(F)F)c1c2ccccc2c(cc1)F
• Canonical SMILES: NC(C(F)(F)F)c1ccc(c2c1cccc2)F
• InChI: InChI=1S/C12H9F4N/c13-10-6-5-9(11(17)12(14,15)16)7-3-1-2-4-8(7)10/h1-6,11H,17H2
• InChIKey: IEEIGLVAOXFEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(4-fluoronaphthalen-1-yl)ethan-1-amine
• IUPAC传统名: 2,2,2-trifluoro-1-(4-fluoronaphthalen-1-yl)ethanamine
• 别名: 2,2,2-TRIFLUORO-1-(4-FLUORO-NAPHTHALEN-1-YL)-ETHYLAMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.143965
• LogD (pH = 7.4): 3.2446094
• Log P: 3.2460563
• 摩尔折射率: 56.3183 cm^3
• 极化性: 21.889566 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%