N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

• ChemBase编号: 248858
• 分子式: C12H13ClF3NO
• 平均质量: 279.6859296
• 单一同位素质量: 279.06377638
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)C(C)(C)C)c1)Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H13ClF3NO/c1-11(2,3)10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
• InChIKey: PBVCSEASIYSIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• 别名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

登记号

• MDL号: MFCD02073387
• PubChem SID: 164304768
• PubChem CID: 715673

理论计算性质

• Acid pKa: 13.666166
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.492386
• LogD (pH = 7.4): 4.4923854
• Log P: 4.492386
• 摩尔折射率: 65.4019 cm^3
• 极化性: 23.8174 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

• 熔点: 132 - 134°C
• 疏水性(logP): 4.335

产品相关信息

• 纯度: 95%