1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine

• ChemBase编号: 95269
• 分子式: C12H12ClF3N2O2
• 平均质量: 308.6840896
• 单一同位素质量: 308.05393997
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N1CCCCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N1CCCCC1)Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O2/c13-9-7-10(17-4-2-1-3-5-17)11(18(19)20)6-8(9)12(14,15)16/h6-7H,1-5H2
• InChIKey: ASFBVMIFNSEGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine
• IUPAC传统名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine
• 别名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine

登记号

• MDL号: MFCD01569663
• PubChem SID: 162081919
• PubChem CID: 2779468

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3535323
• LogD (pH = 7.4): 4.3535333
• Log P: 4.3535333
• 摩尔折射率: 70.7318 cm^3
• 极化性: 25.068373 Å^3
• 极化表面积: 49.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true