5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one

• ChemBase ID: 126142
• Molecular Formular: C17H21F3O3
• Molecular Mass: 330.3420496
• Monoisotopic Mass: 330.14427919
• SMILES: FC(F)(F)C1(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1=O
• Canonical SMILES: O=C1Oc2c(C1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3
• InChIKey: RVNOANDLZIIFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: BHFF
• Synonyms: BHFF

Database IDs

• CAS Number: 123557-91-5
• PubChem SID: 162220483
• PubChem CID: 4332683
• Chemspider ID: 3537035
• Wikipedia Title: BHFF

CALCULATED PROPERTIES

• Acid pKa: 8.134903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8466043
• LogD (pH = 7.4): 4.774294
• Log P: 4.847609
• Molar Refractivity: 79.9391 cm^3
• Polarizability: 30.345322 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true