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

• ChemBase ID: 236348
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(NC1(C)CCCC1)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1(C)CCCC1
• InChI: InChI=1S/C12H15FN2O/c1-12(5-2-3-6-12)15-11(16)9-4-7-14-10(13)8-9/h4,7-8H,2-3,5-6H2,1H3,(H,15,16)
• InChIKey: UKFCZNHHEAOQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14643627
• PubChem SID: 164292258
• PubChem CID: 61369085

CALCULATED PROPERTIES

• Acid pKa: 13.76626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0017998
• LogD (pH = 7.4): 2.0018008
• Log P: 2.0018008
• Molar Refractivity: 60.1587 cm^3
• Polarizability: 22.278278 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%