6-fluoro-4-methylpyridine-3-carbonitrile

• ChemBase编号: 97805
• 分子式: C7H5FN2
• 平均质量: 136.1264032
• 单一同位素质量: 136.04367639
• SMILES: n1cc(c(cc1F)C)C#N
• Canonical SMILES: Cc1cc(F)ncc1C#N
• InChI: InChI=1S/C7H5FN2/c1-5-2-7(8)10-4-6(5)3-9/h2,4H,1H3
• InChIKey: QFXREOQLNIVKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methylpyridine-3-carbonitrile
• IUPAC传统名: 6-fluoro-4-methylpyridine-3-carbonitrile
• 别名: 6-Fluoro-4-methylpyridine-3-carbonitrile; 3-Cyano-6-fluoro-4-methylpyridine; 6-Fluoro-4-methylnicotinonitrile

登记号

• PubChem SID: 162104984
• PubChem CID: 53395663

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6617236
• LogD (pH = 7.4): 1.6617236
• Log P: 1.6617236
• 摩尔折射率: 35.895 cm^3
• 极化性: 12.728456 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true