2,2,2-trifluoro-1-{3-methylimidazo[1,5-a]pyridin-1-yl}ethan-1-one

• ChemBase ID: 276388
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1(nc(n2c1cccc2)C)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C10H7F3N2O/c1-6-14-8(9(16)10(11,12)13)7-4-2-3-5-15(6)7/h2-5H,1H3
• InChIKey: TXPTYBILHJJZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-{3-methylimidazo[1,5-a]pyridin-1-yl}ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-{3-methylimidazo[1,5-a]pyridin-1-yl}ethanone
• Synonyms: 2,2,2-trifluoro-1-{3-methylimidazo[1,5-a]pyridin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD19982351
• PubChem SID: 164332298
• PubChem CID: 53621899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91163117
• LogD (pH = 7.4): 1.5862254
• Log P: 1.6102968
• Molar Refractivity: 51.8184 cm^3
• Polarizability: 18.83168 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%