6-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 277452
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: C(Oc1cc2C(=O)CCc2cc1)(F)(F)F
• Canonical SMILES: O=C1CCc2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)15-7-3-1-6-2-4-9(14)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: USUMKWGNHPAWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-(trifluoromethoxy)-2,3-dihydroinden-1-one
• Synonyms: 6-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 185388-85-6
• MDL Number: MFCD11518646
• PubChem SID: 164333362
• PubChem CID: 21461207

CALCULATED PROPERTIES

• Acid pKa: 16.074038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2676675
• LogD (pH = 7.4): 3.2676675
• Log P: 3.2676675
• Molar Refractivity: 42.796 cm^3
• Polarizability: 17.141476 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.045

Product Information

• Purity: 95%; 98%