2-[(dimethylamino)methylidene]-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase编号: 95622
• 分子式: C11H10F3NO2S
• 平均质量: 277.2628096
• 单一同位素质量: 277.03843423
• SMILES: s1c(ccc1)C(=O)/C(=C\N(C)C)/C(=O)C(F)(F)F
• Canonical SMILES: CN(/C=C(/C(=O)C(F)(F)F)\C(=O)c1cccs1)C
• InChI: InChI=1S/C11H10F3NO2S/c1-15(2)6-7(10(17)11(12,13)14)9(16)8-4-3-5-18-8/h3-6H,1-2H3
• InChIKey: HMKYPMUUZCJODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methylidene]-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC传统名: 2-[(dimethylamino)methylidene]-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• 别名: 2-[(dimethylamino)methylidene]-4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

登记号

• MDL号: MFCD00120342
• PubChem SID: 162082271
• PubChem CID: 71299610

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.834083
• LogD (pH = 7.4): 2.8372593
• Log P: 2.8372998
• 摩尔折射率: 62.3385 cm^3
• 极化性: 22.42598 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true