{1-[(tert-butoxy)carbonyl]-5-(trifluoromethoxy)-1H-indol-2-yl}boronic acid

• ChemBase ID: 101850
• Molecular Formular: C14H15BF3NO5
• Molecular Mass: 345.0788096
• Monoisotopic Mass: 345.09953765
• SMILES: n1(c(cc2c1ccc(c2)OC(F)(F)F)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)ccc(c2)OC(F)(F)F)O
• InChI: InChI=1S/C14H15BF3NO5/c1-13(2,3)24-12(20)19-10-5-4-9(23-14(16,17)18)6-8(10)7-11(19)15(21)22/h4-7,21-22H,1-3H3
• InChIKey: NXJYBHYZMYXEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-(trifluoromethoxy)-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-(trifluoromethoxy)indol-2-ylboronic acid
• Synonyms: 1-(tert-butoxycarbonyl)-5-(trifluoromethoxy)indole-2-boronic acid

Database IDs

• CAS Number: 1034566-16-9
• MDL Number: MFCD11109337
• PubChem SID: 162087994
• PubChem CID: 43811074

CALCULATED PROPERTIES

• Acid pKa: 8.216598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.350171
• LogD (pH = 7.4): 4.289649
• Log P: 4.351
• Molar Refractivity: 68.7131 cm^3
• Polarizability: 30.56284 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%