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

• ChemBase编号: 95575
• 分子式: C11H5Cl3F6N2O
• 平均质量: 401.5196192
• 单一同位素质量: 399.93716515
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H5Cl3F6N2O/c12-7(13)8(14)22-9(23)21-6-2-4(10(15,16)17)1-5(3-6)11(18,19)20/h1-3H,(H2,21,22,23)
• InChIKey: QWJZTLRKTDJIPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00119699
• PubChem SID: 162082224
• PubChem CID: 2780011

理论计算性质

• Acid pKa: 11.695779
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.9271975
• LogD (pH = 7.4): 4.927178
• Log P: 4.9271975
• 摩尔折射率: 95.3838 cm^3
• 极化性: 26.724552 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true