1-[6-(2,4-difluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea

• ChemBase编号: 95380
• 分子式: C14H8Cl3F2N3O2
• 平均质量: 394.5880264
• 单一同位素质量: 392.96501599
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccc(nc1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)Nc1ccc(nc1)Oc1ccc(cc1F)F
• InChI: InChI=1S/C14H8Cl3F2N3O2/c15-12(16)13(17)22-14(23)21-8-2-4-11(20-6-8)24-10-3-1-7(18)5-9(10)19/h1-6H,(H2,21,22,23)
• InChIKey: YLSOTVQLXIGSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,4-difluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea
• IUPAC传统名: 1-[6-(2,4-difluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea
• 别名: N-[6-(2,4-difluorophenoxy)-3-pyridyl]-N'-(1,2,2-trichlorovinyl)urea

登记号

• MDL号: MFCD00111519
• PubChem SID: 162082029
• PubChem CID: 2779674

理论计算性质

• Acid pKa: 11.57027
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.333965
• LogD (pH = 7.4): 4.33395
• Log P: 4.3339767
• 摩尔折射率: 108.2666 cm^3
• 极化性: 32.652187 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true