3-cyano-4-(trifluoromethyl)pyridin-1-ium-1-olate

• ChemBase编号: 96104
• 分子式: C7H3F3N2O
• 平均质量: 188.1067296
• 单一同位素质量: 188.01974739
• SMILES: [n+]1(cc(c(cc1)C(F)(F)F)C#N)[O-]
• Canonical SMILES: N#Cc1c[n+]([O-])ccc1C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)6-1-2-12(13)4-5(6)3-11/h1-2,4H
• InChIKey: RGWILBFOFXSZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-4-(trifluoromethyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-cyano-4-(trifluoromethyl)pyridin-1-ium-1-olate
• 别名: 3-cyano-4-(trifluoromethyl)pyridinium-1-olate

登记号

• MDL号: MFCD01764523
• PubChem SID: 162082753
• PubChem CID: 2780971

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22936039
• LogD (pH = 7.4): 0.22936112
• Log P: 0.22936113
• 摩尔折射率: 39.2859 cm^3
• 极化性: 13.201349 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true