2,2,2-trifluoro-N-(3-oxo-2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase ID: 246850
• Molecular Formular: C11H8F3NO2
• Molecular Mass: 243.1819296
• Monoisotopic Mass: 243.05071316
• SMILES: C(C(=O)NC1c2c(C(=O)C1)cccc2)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NC1CC(=O)c2c1cccc2
• InChI: InChI=1S/C11H8F3NO2/c12-11(13,14)10(17)15-8-5-9(16)7-4-2-1-3-6(7)8/h1-4,8H,5H2,(H,15,17)
• InChIKey: JKTZEXJQDLSNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(3-oxo-2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(3-oxo-1,2-dihydroinden-1-yl)acetamide
• Synonyms: 2,2,2-trifluoro-N-(3-oxo-2,3-dihydro-1H-inden-1-yl)acetamide

Database IDs

• PubChem SID: 164302760
• PubChem CID: 13953928

CALCULATED PROPERTIES

• Acid pKa: 5.2791705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2560223
• LogD (pH = 7.4): 0.6876424
• Log P: 1.6059458
• Molar Refractivity: 53.1987 cm^3
• Polarizability: 19.532558 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%