1-(2,5-dimethylfuran-3-yl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase编号: 274358
• 分子式: C10H9F3O3
• 平均质量: 234.1718696
• 单一同位素质量: 234.05037881
• SMILES: c1(c(oc(c1)C)C)C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(c1cc(oc1C)C)CC(=O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-5-3-7(6(2)16-5)8(14)4-9(15)10(11,12)13/h3H,4H2,1-2H3
• InChIKey: BHOMEGVDWHEJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-yl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC传统名: 1-(2,5-dimethylfuran-3-yl)-4,4,4-trifluorobutane-1,3-dione
• 别名: 1-(2,5-dimethylfuran-3-yl)-4,4,4-trifluorobutane-1,3-dione

登记号

• MDL号: MFCD11190815
• PubChem SID: 164330268
• PubChem CID: 255149

理论计算性质

• Acid pKa: 7.0393686
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4120867
• LogD (pH = 7.4): 1.9073457
• Log P: 2.4244442
• 摩尔折射率: 50.179 cm^3
• 极化性: 17.845829 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.821

产品相关信息

• 纯度: 95%