4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase编号: 284073
• 分子式: C12H13ClF3N
• 平均质量: 263.6865296
• 单一同位素质量: 263.06886176
• SMILES: C(c1ccc(C2=CCNCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)C1=CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H12F3N.ClH/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;/h1-5,16H,6-8H2;1H
• InChIKey: LVCXDUNCMUJCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC传统名: 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride
• 别名: 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride

登记号

• MDL号: MFCD20502062
• PubChem SID: 180669604
• PubChem CID: 21559979

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.33890358
• LogD (pH = 7.4): 0.69153494
• Log P: 2.8452206
• 摩尔折射率: 58.1487 cm^3
• 极化性: 21.157793 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.122

产品相关信息

• 纯度: 95%