N-[3-formyl-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 54507
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: c1(cnc(c(c1)C=O)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=Cc1cc(cnc1NC(=O)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c1-11(2,3)10(19)17-9-7(6-18)4-8(5-16-9)12(13,14)15/h4-6H,1-3H3,(H,16,17,19)
• InChIKey: AJHPFYORBMFGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-formyl-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-formyl-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(3-Formyl-5-(trifluoromethyl)pyridin-2-yl)pivalamide; N-(3-Formyl-5-(trifluoromethyl)pyridin-2-yl)-pivalamide; N-(3-Formyl-5-(trifluoromethyl)pyridin-2-yl)pivalamide

登记号

• MDL号: MFCD18374099
• PubChem SID: 162059270
• PubChem CID: 50986336

理论计算性质

• Acid pKa: 11.542128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.627514
• LogD (pH = 7.4): 3.6275973
• Log P: 3.6276286
• 摩尔折射率: 65.3377 cm^3
• 极化性: 23.000927 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4
• 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): C12H13F3N2O2

详细说明

Sigma Aldrich - ADE000166

Other Notes
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