2-fluoro-N-(1-methylcyclohexyl)pyridine-4-carboxamide

• ChemBase ID: 236345
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: C(=O)(NC1(C)CCCCC1)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1(C)CCCCC1
• InChI: InChI=1S/C13H17FN2O/c1-13(6-3-2-4-7-13)16-12(17)10-5-8-15-11(14)9-10/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)
• InChIKey: OOVVBOAQOYTWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(1-methylcyclohexyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-(1-methylcyclohexyl)pyridine-4-carboxamide
• Synonyms: 2-fluoro-N-(1-methylcyclohexyl)pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD15434284
• PubChem SID: 164292255
• PubChem CID: 61871606

CALCULATED PROPERTIES

• Acid pKa: 13.76626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4463685
• LogD (pH = 7.4): 2.4463694
• Log P: 2.4463696
• Molar Refractivity: 64.7597 cm^3
• Polarizability: 24.109474 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%