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

• ChemBase ID: 98491
• Molecular Formular: C8H4BrF3N2O
• Molecular Mass: 281.0293696
• Monoisotopic Mass: 279.94590942
• SMILES: n1c(c2c(ccc(c2)OC(F)(F)F)[nH]1)Br
• Canonical SMILES: Brc1n[nH]c2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2O/c9-7-5-3-4(15-8(10,11)12)1-2-6(5)13-14-7/h1-3H,(H,13,14)
• InChIKey: CZYGHZQEJXZFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethoxy)-1H-indazole
• IUPAC Traditional name: 3-bromo-5-(trifluoromethoxy)-1H-indazole
• Synonyms: 3-Bromo-1H-indazol-5-yl trifluoromethyl ether; 3-Bromo-5-(trifluoromethoxy)-1H-indazole

Database IDs

• MDL Number: MFCD18074536
• PubChem SID: 162084911
• PubChem CID: 71299641

CALCULATED PROPERTIES

• Acid pKa: 13.041152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.701693
• LogD (pH = 7.4): 3.7016928
• Log P: 3.701694
• Molar Refractivity: 47.6084 cm^3
• Polarizability: 19.676435 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive