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

• ChemBase ID: 96671
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: [nH]1c2c(cc(cc2)C(F)(F)F)c(n1)Br
• Canonical SMILES: FC(c1ccc2c(c1)c(Br)n[nH]2)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-7-5-3-4(8(10,11)12)1-2-6(5)13-14-7/h1-3H,(H,13,14)
• InChIKey: NJWMXXMBNBUURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998163
• PubChem SID: 162083320
• PubChem CID: 26985641

CALCULATED PROPERTIES

• Acid pKa: 12.88275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1484303
• LogD (pH = 7.4): 3.1484294
• Log P: 3.1484308
• Molar Refractivity: 50.5118 cm^3
• Polarizability: 18.870886 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant