3-bromo-5,6-difluoro-1H-indazole

• ChemBase ID: 799713
• Molecular Formular: C7H3BrF2N2
• Molecular Mass: 233.0129264
• Monoisotopic Mass: 231.94476655
• SMILES: c1(n[nH]c2cc(c(cc12)F)F)Br
• Canonical SMILES: Fc1cc2[nH]nc(c2cc1F)Br
• InChI: InChI=1S/C7H3BrF2N2/c8-7-3-1-4(9)5(10)2-6(3)11-12-7/h1-2H,(H,11,12)
• InChIKey: BAWKUYQIZMQJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,6-difluoro-1H-indazole
• IUPAC Traditional name: 3-bromo-5,6-difluoro-1H-indazole
• Synonyms: 3-Bromo-5,6-difluoro-1H-indazole

Database IDs

• CAS Number: 1017781-94-0

CALCULATED PROPERTIES

• Acid pKa: 10.755613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5559828
• LogD (pH = 7.4): 2.5557995
• Log P: 2.5559862
• Molar Refractivity: 44.9709 cm^3
• Polarizability: 17.102892 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true