2-[3,5-bis(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 806138
• 分子式: C12H12F6N2
• 平均质量: 298.2274992
• 单一同位素质量: 298.09046771
• SMILES: C1(CNCCN1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C1NCCNC1)(F)F
• InChI: InChI=1S/C12H12F6N2/c13-11(14,15)8-3-7(10-6-19-1-2-20-10)4-9(5-8)12(16,17)18/h3-5,10,19-20H,1-2,6H2
• InChIKey: CKHOPVFEYGJQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]piperazine
• 别名: 2-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PIPERAZINE

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.2121356
• LogD (pH = 7.4): 1.3481399
• Log P: 2.8111303
• 摩尔折射率: 61.679 cm^3
• 极化性: 22.515158 Å^3
• 极化表面积: 24.06 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%