2-fluoro-N-{tricyclo[5.2.1.02,6]decan-8-yl}pyridine-4-carboxamide

• ChemBase ID: 236347
• Molecular Formular: C16H19FN2O
• Molecular Mass: 274.3332632
• Monoisotopic Mass: 274.14814146
• SMILES: C12C(NC(=O)c3cc(ncc3)F)CC(C2)C2C1CCC2
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CC2CC1C1C2CCC1
• InChI: InChI=1S/C16H19FN2O/c17-15-8-9(4-5-18-15)16(20)19-14-7-10-6-13(14)12-3-1-2-11(10)12/h4-5,8,10-14H,1-3,6-7H2,(H,19,20)
• InChIKey: FZVWNOSZVPLXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{tricyclo[5.2.1.0^2,^6]decan-8-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-{tricyclo[5.2.1.0^2,^6]decan-8-yl}pyridine-4-carboxamide
• Synonyms: 2-fluoro-N-{tricyclo[5.2.1.0^{2,6}]decan-8-yl}pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD22369815
• PubChem SID: 164292257
• PubChem CID: 61293834

CALCULATED PROPERTIES

• Acid pKa: 13.646174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.46437
• LogD (pH = 7.4): 2.464371
• Log P: 2.4643712
• Molar Refractivity: 74.6345 cm^3
• Polarizability: 28.174334 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.509

Product Information

• Purity: 95%