2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-4-carboxamide

• ChemBase ID: 236344
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c12C(NC(=O)c3cc(ncc3)F)CCCc1occ2
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CCCc2c1cco2
• InChI: InChI=1S/C14H13FN2O2/c15-13-8-9(4-6-16-13)14(18)17-11-2-1-3-12-10(11)5-7-19-12/h4-8,11H,1-3H2,(H,17,18)
• InChIKey: PTVSKOAMGWRVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-4-carboxamide
• Synonyms: 2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD13338665
• PubChem SID: 164292254
• PubChem CID: 61294963

CALCULATED PROPERTIES

• Acid pKa: 13.527198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9841274
• LogD (pH = 7.4): 1.9841273
• Log P: 1.9841275
• Molar Refractivity: 68.4466 cm^3
• Polarizability: 25.015572 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%