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

• ChemBase编号: 54581
• 分子式: C11H12FIN2O2
• 平均质量: 350.1280532
• 单一同位素质量: 349.99275385
• SMILES: c1(cnc(c(c1C=O)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: O=Cc1c(F)cnc(c1I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H12FIN2O2/c1-11(2,3)10(17)15-9-8(13)6(5-16)7(12)4-14-9/h4-5H,1-3H3,(H,14,15,17)
• InChIKey: XCASGYXCQHXWKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18803495
• PubChem SID: 162059344
• PubChem CID: 50986341

理论计算性质

• Acid pKa: 11.615991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.171426
• LogD (pH = 7.4): 3.1714013
• Log P: 3.1714265
• 摩尔折射率: 72.9429 cm^3
• 极化性: 26.848894 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 3
• 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): C11H12FIN2O2

详细说明

Sigma Aldrich - ADE000204

Other Notes
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