2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 94136
• 分子式: C12H14F3NO
• 平均质量: 245.2408696
• 单一同位素质量: 245.10274873
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
• InChIKey: AGOPRFPFSYTJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide
• 别名: 3'-(Trifluoromethyl)pivalanilide; N-(2,2-Dimethylpropanoyl)-3-(trifluoromethyl)aniline 97%; 2,2-Dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide; α,α,α-Trifluoro-2,2-dimethyl-m-propionotoluidide; 3-(Trifluoromethyl)pivalanilide

登记号

• CAS号: 1939-19-1
• MDL号: MFCD00095901
• PubChem SID: 162080791
• PubChem CID: 714339

理论计算性质

• Acid pKa: 13.660432
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8883412
• LogD (pH = 7.4): 3.888341
• Log P: 3.8883412
• 摩尔折射率: 60.5971 cm^3
• 极化性: 21.833105 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: Dichloromethane; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - T791348

Intermediate for the preparation of Flunixin and other derivatives of this analgesic.

参考文献

• Jaouhari, R., et al.: Heterocycles, 38, 2243 (1994)