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

• ChemBase ID: 233204
• Molecular Formular: C15H14ClFN2O2
• Molecular Mass: 308.7352632
• Monoisotopic Mass: 308.0727836
• SMILES: C(=C(\N1CCOCC1)/c1ccc(cc1)F)(/C#N)\C(=O)CCl
• Canonical SMILES: ClCC(=O)/C(=C(/c1ccc(cc1)F)\N1CCOCC1)/C#N
• InChI: InChI=1S/C15H14ClFN2O2/c16-9-14(20)13(10-18)15(19-5-7-21-8-6-19)11-1-3-12(17)4-2-11/h1-4H,5-9H2/b15-13-
• InChIKey: XPQRSLBHOBSHBY-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04628561
• PubChem SID: 164289114
• PubChem CID: 2410353

CALCULATED PROPERTIES

• Acid pKa: 15.332646
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.164015
• LogD (pH = 7.4): 2.1640162
• Log P: 2.1640162
• Molar Refractivity: 79.3278 cm^3
• Polarizability: 29.319431 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%