4,5-dichloro-6-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidine

• ChemBase编号: 96681
• 分子式: C11H6Cl2F3N3
• 平均质量: 308.0866496
• 单一同位素质量: 306.98908723
• SMILES: n1c(nc(c(c1Cl)Cl)C)c1ncc(cc1)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1Cl)Cl)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H6Cl2F3N3/c1-5-8(12)9(13)19-10(18-5)7-3-2-6(4-17-7)11(14,15)16/h2-4H,1H3
• InChIKey: XPSRRALZUQMMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-6-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidine
• IUPAC传统名: 4,5-dichloro-6-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]pyrimidine
• 别名: 4,5-dichloro-6-methyl-2-[5-(trifluoromethyl)-2-pyridyl]pyrimidine

登记号

• MDL号: MFCD00174181
• PubChem SID: 162083330
• PubChem CID: 2781904

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0522294
• LogD (pH = 7.4): 4.052236
• Log P: 4.052236
• 摩尔折射率: 76.8406 cm^3
• 极化性: 24.858263 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true