2-(2-chloro-6-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 703148
• 分子式: C14H12ClF3N2O
• 平均质量: 316.7060896
• 单一同位素质量: 316.05902535
• SMILES: c1(c2c(Cl)cccc2OC)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: COc1cccc(c1c1nccc(n1)CCC(F)(F)F)Cl
• InChI: InChI=1S/C14H12ClF3N2O/c1-21-11-4-2-3-10(15)12(11)13-19-8-6-9(20-13)5-7-14(16,17)18/h2-4,6,8H,5,7H2,1H3
• InChIKey: MLWHGBSFWXDUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(2-chloro-6-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(2-chloro-6-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1322527
• LogD (pH = 7.4): 4.1322675
• Log P: 4.132268
• 摩尔折射率: 84.0041 cm^3
• 极化性: 27.967876 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.48
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4