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

• ChemBase ID: 234091
• Molecular Formular: C15H16ClFN2O
• Molecular Mass: 294.7517432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile
• IUPAC Traditional name: (2Z)-4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile
• Synonyms: (2Z)-2-(chloroacetyl)-3-(diethylamino)-3-(4-fluorophenyl)acrylonitrile

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 15.176222
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0950065
• LogD (pH = 7.4): 3.0961185
• Log P: 3.0961325
• Molar Refractivity: 79.7505 cm^3
• Polarizability: 29.295465 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%