2-[2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase编号: 180265
• 分子式: C9H9F4N
• 平均质量: 207.1680728
• 单一同位素质量: 207.06711217
• SMILES: C(c1cc(c(cc1)F)CCN)(F)(F)F
• Canonical SMILES: NCCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C9H9F4N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3-4,14H2
• InChIKey: OWVJINCYEZPRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine
• 别名: 2-fluoro-5-trifluoromethylphenylethylamine

登记号

• CAS号: 771580-10-0
• PubChem SID: 164236175
• PubChem CID: 53403531

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.59152734
• LogD (pH = 7.4): 0.23879948
• Log P: 2.4082258
• 摩尔折射率: 45.4765 cm^3
• 极化性: 16.389278 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