N-(2-tert-butylcyclohexyl)-2-fluoropyridine-4-carboxamide

• ChemBase ID: 236349
• Molecular Formular: C16H23FN2O
• Molecular Mass: 278.3650232
• Monoisotopic Mass: 278.17944159
• SMILES: C(=O)(NC1C(C(C)(C)C)CCCC1)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CCCCC1C(C)(C)C
• InChI: InChI=1S/C16H23FN2O/c1-16(2,3)12-6-4-5-7-13(12)19-15(20)11-8-9-18-14(17)10-11/h8-10,12-13H,4-7H2,1-3H3,(H,19,20)
• InChIKey: AMPKLIACPHOENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196571
• PubChem SID: 164292259
• PubChem CID: 61294003

CALCULATED PROPERTIES

• Acid pKa: 13.646188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5623994
• LogD (pH = 7.4): 3.5624003
• Log P: 3.5624006
• Molar Refractivity: 78.2178 cm^3
• Polarizability: 29.61322 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.207

Product Information

• Purity: 95%