4,4,4-trifluoro-2-{[(4-fluorophenyl)amino]methylidene}-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase编号: 95872
• 分子式: C15H9F4NO2S
• 平均质量: 343.2960728
• 单一同位素质量: 343.02901241
• SMILES: s1c(ccc1)C(=O)/C(=C/Nc1ccc(cc1)F)/C(=O)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
• InChI: InChI=1S/C15H9F4NO2S/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,20H
• InChIKey: SMJZNLXUOQEAPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00113066
• PubChem SID: 162082521
• PubChem CID: 1806014

理论计算性质

• Acid pKa: 12.683137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2358565
• LogD (pH = 7.4): 4.235854
• Log P: 4.2358565
• 摩尔折射率: 78.8186 cm^3
• 极化性: 28.01909 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true