6-(trifluoromethyl)-1H-indazole

• ChemBase ID: 98126
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: [nH]1c2cc(ccc2cn1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)[nH]nc2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-4H,(H,12,13)
• InChIKey: PFAFARJWFBPNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indazole
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indazole
• Synonyms: 6-(Trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 954239-22-6
• PubChem SID: 162084587
• PubChem CID: 21455599

CALCULATED PROPERTIES

• Acid pKa: 13.271741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1741362
• LogD (pH = 7.4): 2.1741552
• Log P: 2.1741562
• Molar Refractivity: 42.0468 cm^3
• Polarizability: 15.713663 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%