4-{[3,5-bis(trifluoromethyl)phenyl]amino}-1,1,1-trifluorobut-3-en-2-one

• ChemBase编号: 95210
• 分子式: C12H6F9NO
• 平均质量: 351.1677688
• 单一同位素质量: 351.0305678
• SMILES: O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6F9NO/c13-10(14,15)6-3-7(11(16,17)18)5-8(4-6)22-2-1-9(23)12(19,20)21/h1-5,22H
• InChIKey: XCRSRXRAHKRVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3,5-bis(trifluoromethyl)phenyl]amino}-1,1,1-trifluorobut-3-en-2-one
• IUPAC传统名: 4-{[3,5-bis(trifluoromethyl)phenyl]amino}-1,1,1-trifluorobut-3-en-2-one
• 别名: 4-[3,5-di(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one

登记号

• MDL号: MFCD00661833
• PubChem SID: 162081860
• PubChem CID: 5709082

理论计算性质

• Acid pKa: 15.733012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5944877
• LogD (pH = 7.4): 4.5944877
• Log P: 4.5944877
• 摩尔折射率: 63.7683 cm^3
• 极化性: 21.37066 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true