methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate

• ChemBase编号: 95207
• 分子式: C9H10F3NO3
• 平均质量: 237.1758096
• 单一同位素质量: 237.06127785
• SMILES: O=C(/C(=C(/N)\C)/C=C/C(=O)C(F)(F)F)OC
• Canonical SMILES: COC(=O)/C(=C(/N)\C)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3/c1-5(13)6(8(15)16-2)3-4-7(14)9(10,11)12/h3-4H,13H2,1-2H3
• InChIKey: CAPMVVIFURWOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
• IUPAC传统名: methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
• 别名: Methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate

登记号

• MDL号: MFCD09998087
• PubChem SID: 162081857
• PubChem CID: 6394593

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.167697
• LogD (pH = 7.4): 1.1809725
• Log P: 1.1811444
• 摩尔折射率: 52.3939 cm^3
• 极化性: 18.391754 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true