1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea

• ChemBase编号: 95657
• 分子式: C11H8Cl3F3N2O2
• 平均质量: 363.5476296
• 单一同位素质量: 361.96034521
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(cc(c1)OC)C(F)(F)F
• Canonical SMILES: COc1cc(NC(=O)NC(=C(Cl)Cl)Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C11H8Cl3F3N2O2/c1-21-7-3-5(11(15,16)17)2-6(4-7)18-10(20)19-9(14)8(12)13/h2-4H,1H3,(H2,18,19,20)
• InChIKey: WUNQNZLJTFLRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• IUPAC传统名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• 别名: N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-(1,2,2-trichlorovinyl)urea

登记号

• MDL号: MFCD00121176
• PubChem SID: 162082306
• PubChem CID: 2780191

理论计算性质

• Acid pKa: 11.677433
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8916776
• LogD (pH = 7.4): 3.8916574
• Log P: 3.8916779
• 摩尔折射率: 95.8733 cm^3
• 极化性: 27.623573 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true