5-bromo-3-(trifluoromethyl)-1H-indazole

• ChemBase ID: 289298
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: FC(F)(F)c1n[nH]c2c1cc(Br)cc2
• Canonical SMILES: FC(c1n[nH]c2c1cc(Br)cc2)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-4-1-2-6-5(3-4)7(14-13-6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: DSAREEUXBAIGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(trifluoromethyl)-1H-indazole
• IUPAC Traditional name: 5-bromo-3-(trifluoromethyl)-1H-indazole
• Synonyms: 5-Bromo-3-(trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 57631-11-5
• MDL Number: MFCD11111670
• PubChem SID: 180674829
• PubChem CID: 21407814

CALCULATED PROPERTIES

• Acid pKa: 12.777164
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.328759
• LogD (pH = 7.4): 3.3287573
• Log P: 3.3287592
• Molar Refractivity: 49.2976 cm^3
• Polarizability: 18.820747 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%