2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolin-2-ium bromide

• ChemBase编号: 95807
• 分子式: C16H11BrClF3N2
• 平均质量: 403.6241496
• 单一同位素质量: 401.9746227
• SMILES: [n+]1(ccc2ccccc2c1)Cc1c(cc(cn1)C(F)(F)F)Cl.[Br-]
• Canonical SMILES: Clc1cc(cnc1C[n+]1ccc2c(c1)cccc2)C(F)(F)F.[Br-]
• InChI: InChI=1S/C16H11ClF3N2.BrH/c17-14-7-13(16(18,19)20)8-21-15(14)10-22-6-5-11-3-1-2-4-12(11)9-22;/h1-9H,10H2;1H/q+1;/p-1
• InChIKey: ICDMWDQKGIFYDI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolin-2-ium bromide
• IUPAC传统名: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolin-2-ium bromide
• 别名: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolinium bromide

登记号

• MDL号: MFCD01570220
• PubChem SID: 162082456
• PubChem CID: 2780430

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.12815282
• LogD (pH = 7.4): -0.12815247
• Log P: -0.12815247
• 摩尔折射率: 79.2187 cm^3
• 极化性: 30.502628 Å^3
• 极化表面积: 16.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true