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

• ChemBase编号: 54598
• 分子式: C10H11ClFIN2O
• 平均质量: 356.5630132
• 单一同位素质量: 355.95886688
• SMILES: c1(cnc(c(c1Cl)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(c(c1I)Cl)F
• InChI: InChI=1S/C10H11ClFIN2O/c1-10(2,3)9(16)15-8-7(13)6(11)5(12)4-14-8/h4H,1-3H3,(H,14,15,16)
• InChIKey: SSCZMXOFVDBYHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18803509
• PubChem SID: 162059361
• PubChem CID: 50986342

理论计算性质

• Acid pKa: 11.600828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0629683
• LogD (pH = 7.4): 4.062943
• Log P: 4.0629687
• 摩尔折射率: 71.1637 cm^3
• 极化性: 26.907816 Å^3
• 极化表面积: 41.99 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): C10H11ClFIN2O

详细说明

Sigma Aldrich - ADE000210

Other Notes
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