2,3,3-trichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]prop-2-enamide

• ChemBase编号: 95283
• 分子式: C18H12Cl4F3NO2
• 平均质量: 473.1005896
• 单一同位素质量: 470.95742401
• SMILES: N(c1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C18H12Cl4F3NO2/c1-8-5-11(6-9(2)14(8)19)28-13-4-3-10(18(23,24)25)7-12(13)26-17(27)15(20)16(21)22/h3-7H,1-2H3,(H,26,27)
• InChIKey: RSXBZTDZUONPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]prop-2-enamide
• 别名: N1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00097886
• PubChem SID: 162081933
• PubChem CID: 2779498

理论计算性质

• Acid pKa: 11.308682
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.119552
• LogD (pH = 7.4): 7.119502
• Log P: 7.119553
• 摩尔折射率: 117.8613 cm^3
• 极化性: 39.456284 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false