(2Z)-4-chloro-2-[(4-fluorophenyl)(piperidin-1-yl)methylidene]-3-oxobutanenitrile

• ChemBase ID: 234226
• Molecular Formular: C16H16ClFN2O
• Molecular Mass: 306.7624432
• Monoisotopic Mass: 306.09351904
• SMILES: C(=C(\N1CCCCC1)/c1ccc(cc1)F)(/C#N)\C(=O)CCl
• Canonical SMILES: ClCC(=O)/C(=C(/c1ccc(cc1)F)\N1CCCCC1)/C#N
• InChI: InChI=1S/C16H16ClFN2O/c17-10-15(21)14(11-19)16(20-8-2-1-3-9-20)12-4-6-13(18)7-5-12/h4-7H,1-3,8-10H2/b16-14-
• InChIKey: HUSGFJHUXRSKST-PEZBUJJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-chloro-2-[(4-fluorophenyl)(piperidin-1-yl)methylidene]-3-oxobutanenitrile
• IUPAC Traditional name: (2Z)-4-chloro-2-[(4-fluorophenyl)(piperidin-1-yl)methylidene]-3-oxobutanenitrile
• Synonyms: (2Z)-2-(chloroacetyl)-3-(4-fluorophenyl)-3-piperidin-1-ylacrylonitrile

Database IDs

• MDL Number: MFCD05266699
• PubChem SID: 164290136
• PubChem CID: 2095695

CALCULATED PROPERTIES

• Acid pKa: 15.219356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.23273
• LogD (pH = 7.4): 3.2328808
• Log P: 3.2328827
• Molar Refractivity: 82.3953 cm^3
• Polarizability: 30.41162 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%