[3-(aminomethyl)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 310110
• Molecular Formular: C8H9BF3NO2
• Molecular Mass: 218.9687696
• Monoisotopic Mass: 219.06784359
• SMILES: C(c1cc(B(O)O)cc(c1)CN)(F)(F)F
• Canonical SMILES: NCc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H9BF3NO2/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,14-15H,4,13H2
• InChIKey: FYAMICWNHSSFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(aminomethyl)-5-(trifluoromethyl)phenylboronic acid
• Synonyms: [3-(aminomethyl)-5-(trifluoromethyl)phenyl]boronic acid

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5739493
• LogD (pH = 7.4): -0.09235425
• Log P: 0.72123736
• Molar Refractivity: 45.0506 cm^3
• Polarizability: 18.088026 Å^3
• Polar Surface Area: 66.48 Å^2