1-{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethan-1-one

• ChemBase编号: 863803
• 分子式: C15H13F3N2O
• 平均质量: 294.2717296
• 单一同位素质量: 294.09799771
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O/c1-10(21)11-3-2-4-12(9-11)14-19-8-6-13(20-14)5-7-15(16,17)18/h2-4,6,8-9H,5,7H2,1H3
• InChIKey: AIPZONWPUCTOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethanone
• 别名: 1-{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.91737
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2352586
• LogD (pH = 7.4): 3.2355716
• Log P: 3.2355757
• 摩尔折射率: 83.1389 cm^3
• 极化性: 27.200783 Å^3
• 极化表面积: 42.85 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: 3.07
• LOG S: -3.97
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 4