N-[4-chloro-2-methoxy-6-(trifluoroacetyl)phenyl]-2,2-dimethylpropanamide

• ChemBase编号: 164679
• 分子式: C14H15ClF3NO3
• 平均质量: 337.7220096
• 单一同位素质量: 337.06925569
• SMILES: c1(cc(c(c(c1)C(=O)C(F)(F)F)NC(=O)C(C)(C)C)OC)Cl
• Canonical SMILES: COc1cc(Cl)cc(c1NC(=O)C(C)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3NO3/c1-13(2,3)12(21)19-10-8(11(20)14(16,17)18)5-7(15)6-9(10)22-4/h5-6H,1-4H3,(H,19,21)
• InChIKey: YYVHOCLUSDEOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-2-methoxy-6-(trifluoroacetyl)phenyl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[4-chloro-2-methoxy-6-(trifluoroacetyl)phenyl]-2,2-dimethylpropanamide
• 别名: N-[4-Chloro-2-methoxy-6-(2,2,2-trifluoroacetyl)phenyl]-2,2-dimethyl-propanamide; N-(4-Chloro-2-trifluoroacetyl-6-methoxyphenyl)-2,2-dimethylpropanamide

登记号

• CAS号: 1076199-86-4
• PubChem SID: 162258814
• PubChem CID: 29976244

理论计算性质

• Acid pKa: 11.304296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7968416
• LogD (pH = 7.4): 4.7967906
• Log P: 4.796842
• 摩尔折射率: 77.3044 cm^3
• 极化性: 28.35471 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• 外观: Yellow Oil