2-tert-butyl-3-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 291568
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: O=C1N(C(C)(C)C)C(O)c2c1cccc2C(F)(F)F
• Canonical SMILES: OC1c2c(C(=O)N1C(C)(C)C)cccc2C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c1-12(2,3)17-10(18)7-5-4-6-8(13(14,15)16)9(7)11(17)19/h4-6,11,19H,1-3H3
• InChIKey: QBZSZZYWZDKTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-3-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-tert-butyl-3-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one
• Synonyms: 2-(tert-Butyl)-3-hydroxy-4-(trifluoromethyl)isoindolin-1-one

Database IDs

• CAS Number: 1242336-58-8
• MDL Number: MFCD17015810
• PubChem SID: 180677099
• PubChem CID: 53217030

CALCULATED PROPERTIES

• Acid pKa: 12.314328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5900497
• LogD (pH = 7.4): 2.5900445
• Log P: 2.5900497
• Molar Refractivity: 64.2936 cm^3
• Polarizability: 23.457561 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%