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

• ChemBase编号: 96419
• 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)Nc1cccc(c1)Br
• Canonical SMILES: O=C(Nc1nc(Cl)cc(c1)C(F)(F)F)Nc1cccc(c1)Br
• InChI: InChI=1S/C13H8BrClF3N3O/c14-8-2-1-3-9(6-8)19-12(22)21-11-5-7(13(16,17)18)4-10(15)20-11/h1-6H,(H2,19,20,21,22)
• InChIKey: GUGLLLSLWGMNID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00220907
• PubChem SID: 162083068
• PubChem CID: 2781472

理论计算性质

• Acid pKa: 10.877215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.966261
• LogD (pH = 7.4): 4.9661255
• Log P: 4.9662633
• 摩尔折射率: 83.672 cm^3
• 极化性: 29.462128 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