3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(4-chlorophenyl)urea

• ChemBase编号: 95676
• 分子式: C13H8Cl2F3N3O
• 平均质量: 350.1233296
• 单一同位素质量: 348.99965191
• SMILES: N(c1nc(cc(c1)C(F)(F)F)Cl)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1nc(Cl)cc(c1)C(F)(F)F)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl2F3N3O/c14-8-1-3-9(4-2-8)19-12(22)21-11-6-7(13(16,17)18)5-10(15)20-11/h1-6H,(H2,19,20,21,22)
• InChIKey: ASXHNCPHDDTHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(4-chlorophenyl)urea
• IUPAC传统名: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(4-chlorophenyl)urea
• 别名: N-(4-chlorophenyl)-N'-[6-chloro-4-(trifluoromethyl)-2-pyridyl]urea

登记号

• MDL号: MFCD00829902
• PubChem SID: 162082325
• PubChem CID: 2780213

理论计算性质

• Acid pKa: 10.901943
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8015532
• LogD (pH = 7.4): 4.8014255
• Log P: 4.801555
• 摩尔折射率: 80.854 cm^3
• 极化性: 28.357143 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true