2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 174405
• 分子式: C13H16F3NO
• 平均质量: 259.2674496
• 单一同位素质量: 259.1183988
• SMILES: c1(ccc(cc1NC(=O)C(C)(C)C)C(F)(F)F)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO/c1-8-5-6-9(13(14,15)16)7-10(8)17-11(18)12(2,3)4/h5-7H,1-4H3,(H,17,18)
• InChIKey: RDOMIXRXUQRLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
• 别名: 2,2-Dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide; 6-Methyl-3-(trifluoromethyl)pivalanilide

登记号

• PubChem SID: 164230315
• PubChem CID: 66475481

理论计算性质

• Acid pKa: 13.781423
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.4017625
• LogD (pH = 7.4): 4.4017625
• Log P: 4.4017625
• 摩尔折射率: 65.6383 cm^3
• 极化性: 23.575531 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Colourless Solid

详细说明

Toronto Research Chemicals - M330960

An intermediate for the preparation of Flunixin and other derivatives of this analgesic.