3-oxo-3-(piperidin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

• ChemBase ID: 255972
• Molecular Formular: C14H14F3N3O
• Molecular Mass: 297.2756696
• Monoisotopic Mass: 297.10889674
• SMILES: C(=O)(C(C#N)c1ncc(C(F)(F)F)cc1)N1CCCCC1
• Canonical SMILES: N#CC(C(=O)N1CCCCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)10-4-5-12(19-9-10)11(8-18)13(21)20-6-2-1-3-7-20/h4-5,9,11H,1-3,6-7H2
• InChIKey: YUXDMNOQCYGFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(piperidin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-(piperidin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
• Synonyms: 3-oxo-3-piperidin-1-yl-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

Database IDs

• MDL Number: MFCD10686696
• PubChem SID: 164311882
• PubChem CID: 43810605

CALCULATED PROPERTIES

• Acid pKa: 8.5747385
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9388323
• LogD (pH = 7.4): 1.9119081
• Log P: 1.9404238
• Molar Refractivity: 69.839 cm^3
• Polarizability: 25.688887 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%