1-[4-methyl-2-(trifluoromethyl)-3aH-inden-5-yl]ethan-1-one

• ChemBase ID: 61194
• Molecular Formular: C13H11F3O
• Molecular Mass: 240.2210496
• Monoisotopic Mass: 240.07619963
• SMILES: C1=C(C=C2C1C(=C(C=C2)C(=O)C)C)C(F)(F)F
• Canonical SMILES: CC(=O)C1=C(C)C2C(=CC(=C2)C(F)(F)F)C=C1
• InChI: InChI=1S/C13H11F3O/c1-7-11(8(2)17)4-3-9-5-10(6-12(7)9)13(14,15)16/h3-6,12H,1-2H3
• InChIKey: UTRAMXSRECJXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(trifluoromethyl)-3aH-inden-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(trifluoromethyl)-3aH-inden-5-yl]ethanone
• Synonyms: 1-[4-Methyl-2-(trifluoromethyl)-3aH-inden-5-yl]-ethanone

Database IDs

• MDL Number: MFCD19103642
• PubChem SID: 162026935
• PubChem CID: 56760903

CALCULATED PROPERTIES

• Acid pKa: 13.443181
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3467774
• LogD (pH = 7.4): 2.3467772
• Log P: 2.3467774
• Molar Refractivity: 62.7486 cm^3
• Polarizability: 21.555342 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false