2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide

• ChemBase ID: 236346
• Molecular Formular: C13H14F4N2O
• Molecular Mass: 290.2566728
• Monoisotopic Mass: 290.10422596
• SMILES: C(C1C(NC(=O)c2cc(ncc2)F)CCCC1)(F)(F)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CCCCC1C(F)(F)F
• InChI: InChI=1S/C13H14F4N2O/c14-11-7-8(5-6-18-11)12(20)19-10-4-2-1-3-9(10)13(15,16)17/h5-7,9-10H,1-4H2,(H,19,20)
• InChIKey: WISIVHPSQMJVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide
• Synonyms: 2-fluoro-N-[2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD22369814
• PubChem SID: 164292256
• PubChem CID: 61294198

CALCULATED PROPERTIES

• Acid pKa: 13.641874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6485915
• LogD (pH = 7.4): 2.6485925
• Log P: 2.6485927
• Molar Refractivity: 65.374 cm^3
• Polarizability: 23.629036 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.504

Product Information

• Purity: 95%