2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide

• ChemBase ID: 236462
• Molecular Formular: C16H21FN2O
• Molecular Mass: 276.3491432
• Monoisotopic Mass: 276.16379152
• SMILES: C12(C(C(CC1NC(=O)c1cc(ncc1)F)CC2)(C)C)C
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C16H21FN2O/c1-15(2)11-4-6-16(15,3)12(9-11)19-14(20)10-5-7-18-13(17)8-10/h5,7-8,11-12H,4,6,9H2,1-3H3,(H,19,20)
• InChIKey: DWTPTHUKYWHLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide
• Synonyms: 2-fluoro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD22196594
• PubChem SID: 164292372
• PubChem CID: 61293457

CALCULATED PROPERTIES

• Acid pKa: 13.64232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8745549
• LogD (pH = 7.4): 2.874557
• Log P: 2.8745573
• Molar Refractivity: 76.1603 cm^3
• Polarizability: 28.892838 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.193

Product Information

• Purity: 95%