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

• ChemBase编号: 96418
• 分子式: C13H8BrClF3N3O
• 平均质量: 394.5743296
• 单一同位素质量: 392.94913623
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1ccc(cc1)Br
• Canonical SMILES: O=C(Nc1nc(Cl)cc(c1)C(F)(F)F)Nc1ccc(cc1)Br
• InChI: InChI=1S/C13H8BrClF3N3O/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: DEYZFSHBFNKQJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00220906
• PubChem SID: 162083067
• PubChem CID: 2781470

理论计算性质

• Acid pKa: 10.899884
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.966261
• LogD (pH = 7.4): 4.9661326
• Log P: 4.9662633
• 摩尔折射率: 83.672 cm^3
• 极化性: 29.461878 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