(2Z)-4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile

• ChemBase编号: 234091
• 分子式: C15H16ClFN2O
• 平均质量: 294.7517432
• 单一同位素质量: 294.09351904
• SMILES: C(=C(\c1ccc(cc1)F)/N(CC)CC)(\C#N)/C(=O)CCl
• Canonical SMILES: CCN(/C(=C(\C(=O)CCl)/C#N)/c1ccc(cc1)F)CC
• InChI: InChI=1S/C15H16ClFN2O/c1-3-19(4-2)15(13(10-18)14(20)9-16)11-5-7-12(17)8-6-11/h5-8H,3-4,9H2,1-2H3/b15-13-
• InChIKey: AWKRZCMCLZSGKG-SQFISAMPSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile
• IUPAC传统名: (2Z)-4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile
• 别名: (2Z)-2-(chloroacetyl)-3-(diethylamino)-3-(4-fluorophenyl)acrylonitrile

登记号

• MDL号: MFCD05262718
• PubChem SID: 164290001
• PubChem CID: 2106559

理论计算性质

• Acid pKa: 15.176222
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0950065
• LogD (pH = 7.4): 3.0961185
• Log P: 3.0961325
• 摩尔折射率: 79.7505 cm^3
• 极化性: 29.295465 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.004

产品相关信息

• 纯度: 95%