N-(4-cyano-5-fluoro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 65585
• 分子式: C11H11FIN3O
• 平均质量: 347.1274132
• 单一同位素质量: 346.99308821
• SMILES: c1(cnc(c(c1C#N)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: N#Cc1c(F)cnc(c1I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H11FIN3O/c1-11(2,3)10(17)16-9-8(13)6(4-14)7(12)5-15-9/h5H,1-3H3,(H,15,16,17)
• InChIKey: NEYLPDAXAYJYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-5-fluoro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(4-cyano-5-fluoro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• 别名: N-(4-Cyano-5-fluoro-3-iodopyridin-2-yl)pivalamide; N-(4-Cyano-5-fluoro-3-iodopyridin-2-yl)pivalamide

登记号

• MDL号: MFCD20487019
• PubChem SID: 162031324
• PubChem CID: 50986339

理论计算性质

• Acid pKa: 11.595438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.31502
• LogD (pH = 7.4): 3.314994
• Log P: 3.3150203
• 摩尔折射率: 72.0805 cm^3
• 极化性: 26.74966 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C11H11FIN3O

详细说明

Sigma Aldrich - ADE000216

Other Notes
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