5-(trifluoromethyl)-1H-indazole

• ChemBase ID: 69691
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: [nH]1ncc2cc(ccc12)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)cn[nH]2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-1-2-7-5(3-6)4-12-13-7/h1-4H,(H,12,13)
• InChIKey: WBHMPANPIGWXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-indazole
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-indazole
• Synonyms: 5-(Trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 885271-64-7
• MDL Number: MFCD08234904
• PubChem SID: 162035417
• PubChem CID: 21409222

CALCULATED PROPERTIES

• Acid pKa: 13.500217
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.174137
• LogD (pH = 7.4): 2.1741557
• Log P: 2.1741562
• Molar Refractivity: 42.0468 cm^3
• Polarizability: 15.713531 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%