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

• ChemBase编号: 96409
• 分子式: C14H11ClF3N3O
• 平均质量: 329.7048496
• 单一同位素质量: 329.05427433
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1ccccc1C
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3N3O/c1-8-4-2-3-5-10(8)19-13(22)21-12-7-9(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
• InChIKey: TUYXTVRFBADEHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00220898
• PubChem SID: 162083058
• PubChem CID: 2781460

理论计算性质

• Acid pKa: 10.919652
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.71093
• LogD (pH = 7.4): 4.7108073
• Log P: 4.710932
• 摩尔折射率: 81.0904 cm^3
• 极化性: 28.112797 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