1-(5-fluoropyridin-2-yl)-4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 289397
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: N#CC1(c2ncc(F)cc2)CCC(=O)CC1
• Canonical SMILES: N#CC1(CCC(=O)CC1)c1ccc(cn1)F
• InChI: InChI=1S/C12H11FN2O/c13-9-1-2-11(15-7-9)12(8-14)5-3-10(16)4-6-12/h1-2,7H,3-6H2
• InChIKey: HDKXMFFUWRVKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-2-yl)-4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(5-fluoropyridin-2-yl)-4-oxocyclohexane-1-carbonitrile
• Synonyms: 1-(5-Fluoropyridin-2-yl)-4-oxocyclohexanecarbonitrile

Database IDs

• CAS Number: 960371-10-2
• MDL Number: MFCD17013942
• PubChem SID: 180674928
• PubChem CID: 59030634

CALCULATED PROPERTIES

• Acid pKa: 18.050356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7695405
• LogD (pH = 7.4): 1.7695851
• Log P: 1.7695857
• Molar Refractivity: 55.7501 cm^3
• Polarizability: 21.212307 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%