N-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

• ChemBase编号: 94138
• 分子式: C13H13F6NO
• 平均质量: 313.2388392
• 单一同位素质量: 313.09013336
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H13F6NO/c1-11(2,3)10(21)20-9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6H,1-3H3,(H,20,21)
• InChIKey: XLRGMSDRJHFBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• 别名: 3',5'-Bis(trifluoromethyl)pivalanilide; 3',5'-Bis(trifluoromethyl)-2,2,2-trimethylacetanilide 97%

登记号

• MDL号: MFCD03094127
• PubChem SID: 162080793
• PubChem CID: 2774279

理论计算性质

• Acid pKa: 13.447458
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7661896
• LogD (pH = 7.4): 4.766189
• Log P: 4.7661896
• 摩尔折射率: 66.5708 cm^3
• 极化性: 23.3385 Å^3
• 极化表面积: 29.1 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