1-[3,5-bis(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 813489
• 分子式: C12H12F6N2
• 平均质量: 298.2274992
• 单一同位素质量: 298.09046771
• SMILES: C1CNCCN1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)N1CCNCC1)(F)F
• InChI: InChI=1S/C12H12F6N2/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)20-3-1-19-2-4-20/h5-7,19H,1-4H2
• InChIKey: KBJABLNQZCSKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]piperazine
• 别名: 1-(3,5-BISTRIFLUOROMETHYLPHENYL)PIPERAZINE

登记号

• CAS号: 16172-96-6

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30654994
• LogD (pH = 7.4): 1.8370292
• Log P: 3.3010583
• 摩尔折射率: 63.1894 cm^3
• 极化性: 22.192394 Å^3
• 极化表面积: 15.27 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%