N-(2,3-dimethylcyclohexyl)-2-fluoropyridine-4-carboxamide

• ChemBase ID: 236463
• Molecular Formular: C14H19FN2O
• Molecular Mass: 250.3118632
• Monoisotopic Mass: 250.14814146
• SMILES: C(=O)(NC1C(C(CCC1)C)C)c1cc(ncc1)F
• Canonical SMILES: CC1CCCC(C1C)NC(=O)c1ccnc(c1)F
• InChI: InChI=1S/C14H19FN2O/c1-9-4-3-5-12(10(9)2)17-14(18)11-6-7-16-13(15)8-11/h6-10,12H,3-5H2,1-2H3,(H,17,18)
• InChIKey: RXTIBAJZELLNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylcyclohexyl)-2-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylcyclohexyl)-2-fluoropyridine-4-carboxamide
• Synonyms: N-(2,3-dimethylcyclohexyl)-2-fluoropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD13338155
• PubChem SID: 164292373
• PubChem CID: 61292866

CALCULATED PROPERTIES

• Acid pKa: 13.646468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8177836
• LogD (pH = 7.4): 2.8177845
• Log P: 2.8177848
• Molar Refractivity: 69.1417 cm^3
• Polarizability: 25.94258 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%