2-fluoro-N-[5-methyl-2-(propan-2-yl)cyclohexyl]pyridine-4-carboxamide

• ChemBase ID: 236352
• Molecular Formular: C16H23FN2O
• Molecular Mass: 278.3650232
• Monoisotopic Mass: 278.17944159
• SMILES: C(=O)(NC1C(CCC(C1)C)C(C)C)c1cc(ncc1)F
• Canonical SMILES: CC1CCC(C(C1)NC(=O)c1ccnc(c1)F)C(C)C
• InChI: InChI=1S/C16H23FN2O/c1-10(2)13-5-4-11(3)8-14(13)19-16(20)12-6-7-18-15(17)9-12/h6-7,9-11,13-14H,4-5,8H2,1-3H3,(H,19,20)
• InChIKey: GZVYVJHMNKJECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[5-methyl-2-(propan-2-yl)cyclohexyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-(2-isopropyl-5-methylcyclohexyl)pyridine-4-carboxamide
• Synonyms: 2-fluoro-N-[5-methyl-2-(propan-2-yl)cyclohexyl]pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD22196572
• PubChem SID: 164292262
• PubChem CID: 61293833

CALCULATED PROPERTIES

• Molar Refractivity: 78.2913 cm^3
• Polarizability: 29.61322 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.646189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5493712
• LogD (pH = 7.4): 3.5493724
• Log P: 3.5493727

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 4.327

Product Information

• Purity: 95%