[2-(propan-2-yloxy)-5-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 95189
• Molecular Formular: C10H12BF3O4
• Molecular Mass: 264.0060896
• Monoisotopic Mass: 264.07807392
• SMILES: O(c1c(cc(cc1)OC(F)(F)F)B(O)O)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1B(O)O)OC(F)(F)F)C
• InChI: InChI=1S/C10H12BF3O4/c1-6(2)17-9-4-3-7(18-10(12,13)14)5-8(9)11(15)16/h3-6,15-16H,1-2H3
• InChIKey: PJWXIRIEFGTCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)-5-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-isopropoxy-5-(trifluoromethoxy)phenylboronic acid
• Synonyms: 2-Isopropoxy-5-(trifluoromethoxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD08059519
• PubChem SID: 162081839
• PubChem CID: 45933614

CALCULATED PROPERTIES

• Acid pKa: 8.278806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8244817
• LogD (pH = 7.4): 3.7715476
• Log P: 3.8252
• Molar Refractivity: 49.3044 cm^3
• Polarizability: 21.721092 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true