N-(6-bromo-3-oxo-2,3-dihydro-1H-inden-1-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 798258
• Molecular Formular: C11H7BrF3NO2
• Molecular Mass: 322.0779896
• Monoisotopic Mass: 320.96122513
• SMILES: C(C(=O)NC1CC(=O)c2c1cc(cc2)Br)(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2=O
• InChI: InChI=1S/C11H7BrF3NO2/c12-5-1-2-6-7(3-5)8(4-9(6)17)16-10(18)11(13,14)15/h1-3,8H,4H2,(H,16,18)
• InChIKey: OVYUPRLEYYYZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-3-oxo-2,3-dihydro-1H-inden-1-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(6-bromo-3-oxo-1,2-dihydroinden-1-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-(6-broMo-3-oxo-2,3-dihydro-1H-inden-1-yl)-2,2,2-trifluoroacetaMide

Database IDs

• CAS Number: 117391-24-9

CALCULATED PROPERTIES

• Acid pKa: 4.6048784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7053082
• LogD (pH = 7.4): 1.4371198
• Log P: 2.3746984
• Molar Refractivity: 60.8215 cm^3
• Polarizability: 22.672321 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%