3-cyano-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium chloride

• ChemBase编号: 95270
• 分子式: C14H10ClF3N2
• 平均质量: 298.6908096
• 单一同位素质量: 298.04846067
• SMILES: [n+]1(cc(ccc1)C#N)Cc1cccc(c1)C(F)(F)F.[Cl-]
• Canonical SMILES: N#Cc1ccc[n+](c1)Cc1cccc(c1)C(F)(F)F.[Cl-]
• InChI: InChI=1S/C14H10F3N2.ClH/c15-14(16,17)13-5-1-3-11(7-13)9-19-6-2-4-12(8-18)10-19;/h1-7,10H,9H2;1H/q+1;/p-1
• InChIKey: FOLUOIXOPQXEAQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-cyano-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium chloride
• IUPAC传统名: 3-cyano-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium chloride
• 别名: 3-cyano-1-[3-(trifluoromethyl)benzyl]pyridinium chloride

登记号

• MDL号: MFCD00205973
• PubChem SID: 162081920
• PubChem CID: 2779470

理论计算性质

• Acid pKa: 19.267412
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.7293772
• LogD (pH = 7.4): -0.7293772
• Log P: -0.7293772
• 摩尔折射率: 66.3644 cm^3
• 极化性: 23.889812 Å^3
• 极化表面积: 27.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true