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

• ChemBase编号: 96414
• 分子式: C13H7Cl3F3N3O
• 平均质量: 384.5683896
• 单一同位素质量: 382.96067956
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1ccc(cc1Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)Nc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7Cl3F3N3O/c14-7-1-2-9(8(15)5-7)20-12(23)22-11-4-6(13(17,18)19)3-10(16)21-11/h1-5H,(H2,20,21,22,23)
• InChIKey: DTWZOTDCNKCZHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00220904
• PubChem SID: 162083063
• PubChem CID: 2781467

理论计算性质

• Acid pKa: 10.590988
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.4055963
• LogD (pH = 7.4): 5.405334
• Log P: 5.4056
• 摩尔折射率: 85.6588 cm^3
• 极化性: 30.363155 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: false