2,3,3-trichloro-N-[3-(trichloroprop-2-enamido)-5-(trifluoromethyl)phenyl]prop-2-enamide

• ChemBase编号: 95654
• 分子式: C13H5Cl6F3N2O2
• 平均质量: 490.9042096
• 单一同位素质量: 487.84342815
• SMILES: N(c1cc(cc(c1)NC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(NC(=O)C(=C(Cl)Cl)Cl)cc(c1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C13H5Cl6F3N2O2/c14-7(9(16)17)11(25)23-5-1-4(13(20,21)22)2-6(3-5)24-12(26)8(15)10(18)19/h1-3H,(H,23,25)(H,24,26)
• InChIKey: JCIPWXZEFKHWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-[3-(trichloroprop-2-enamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-[3-(trichloroprop-2-enamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
• 别名: N1-[3-[(2,3,3-trichloroacryloyl)amino]-5-(trifluoromethyl)phenyl]-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00121165
• PubChem SID: 162082303
• PubChem CID: 2780187

理论计算性质

• Acid pKa: 12.116743
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1256623
• LogD (pH = 7.4): 5.1256547
• Log P: 5.1256623
• 摩尔折射率: 121.4349 cm^3
• 极化性: 36.302433 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false