2-{[3-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride

• ChemBase编号: 806780
• 分子式: C13H17ClF3N
• 平均质量: 279.7289896
• 单一同位素质量: 279.10016189
• SMILES: Cl.C1CCNC(C1)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1CCCCN1)(F)F.Cl
• InChI: InChI=1S/C13H16F3N.ClH/c14-13(15,16)11-5-3-4-10(8-11)9-12-6-1-2-7-17-12;/h3-5,8,12,17H,1-2,6-7,9H2;1H
• InChIKey: NHFRESSJJYDIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride
• IUPAC传统名: 2-{[3-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride
• 别名: 2-(3-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

登记号

• CAS号: 782504-66-9

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.38500437
• LogD (pH = 7.4): 1.0198966
• Log P: 3.6082375
• 摩尔折射率: 61.8469 cm^3
• 极化性: 23.091143 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%