[2-amino-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 293039
• Molecular Formular: C7H7BF3NO2
• Molecular Mass: 204.9421896
• Monoisotopic Mass: 205.05219353
• SMILES: FC(c1ccc(N)c(B(O)O)c1)(F)F
• Canonical SMILES: OB(c1cc(ccc1N)C(F)(F)F)O
• InChI: InChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-2-6(12)5(3-4)8(13)14/h1-3,13-14H,12H2
• InChIKey: GBIGUIVUUCIHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-Amino-5-(trifluoromethyl)phenyl)boronic acid; [2-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID

Database IDs

• PubChem SID: 180678570
• PubChem CID: 68785619

CALCULATED PROPERTIES

• Acid pKa: 8.742113
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7389225
• LogD (pH = 7.4): 1.7201809
• Log P: 1.7394
• Molar Refractivity: 41.2776 cm^3
• Polarizability: 15.964499 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%