N-(2,3-dihydro-1H-inden-1-yl)-2-fluoropyridine-4-carboxamide

• ChemBase ID: 236351
• Molecular Formular: C15H13FN2O
• Molecular Mass: 256.2749232
• Monoisotopic Mass: 256.10119127
• SMILES: C(=O)(NC1c2c(CC1)cccc2)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C15H13FN2O/c16-14-9-11(7-8-17-14)15(19)18-13-6-5-10-3-1-2-4-12(10)13/h1-4,7-9,13H,5-6H2,(H,18,19)
• InChIKey: RENDEWDSTWWOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-2-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-2-fluoropyridine-4-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-2-fluoropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD13338449
• PubChem SID: 164292261
• PubChem CID: 61294001

CALCULATED PROPERTIES

• Acid pKa: 13.611645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6352196
• LogD (pH = 7.4): 2.6352196
• Log P: 2.6352198
• Molar Refractivity: 71.3007 cm^3
• Polarizability: 26.312557 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%