4-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 812468
• 分子式: C13H16F3N
• 平均质量: 243.2680496
• 单一同位素质量: 243.12348418
• SMILES: C1(CCNCC1)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1CCNCC1)(F)F
• InChI: InChI=1S/C13H16F3N/c14-13(15,16)12-3-1-2-11(9-12)8-10-4-6-17-7-5-10/h1-3,9-10,17H,4-8H2
• InChIKey: PZWXUYUFCRMWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 4-(3-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE

登记号

• CAS号: 37581-28-5

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.1691616
• LogD (pH = 7.4): 0.6260715
• Log P: 3.400728
• 摩尔折射率: 62.0537 cm^3
• 极化性: 23.091908 Å^3
• 极化表面积: 12.03 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%