N-(2-ethylcyclohexyl)-2-fluoropyridine-4-carboxamide

• ChemBase ID: 236342
• Molecular Formular: C14H19FN2O
• Molecular Mass: 250.3118632
• Monoisotopic Mass: 250.14814146
• SMILES: C(=O)(NC1C(CC)CCCC1)c1cc(ncc1)F
• Canonical SMILES: CCC1CCCCC1NC(=O)c1ccnc(c1)F
• InChI: InChI=1S/C14H19FN2O/c1-2-10-5-3-4-6-12(10)17-14(18)11-7-8-16-13(15)9-11/h7-10,12H,2-6H2,1H3,(H,17,18)
• InChIKey: KDORZGBLNBVEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylcyclohexyl)-2-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-(2-ethylcyclohexyl)-2-fluoropyridine-4-carboxamide
• Synonyms: N-(2-ethylcyclohexyl)-2-fluoropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD13338488
• PubChem SID: 164292252
• PubChem CID: 60565399

CALCULATED PROPERTIES

• Acid pKa: 13.646469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9753332
• LogD (pH = 7.4): 2.9753342
• Log P: 2.9753344
• Molar Refractivity: 69.1941 cm^3
• Polarizability: 25.94258 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%