6-(trifluoromethyl)-1H-indazole-3-carbaldehyde

• ChemBase ID: 811212
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c1(n[nH]c2cc(ccc12)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-14-8(6)4-15/h1-4H,(H,13,14)
• InChIKey: KWWVGVOHIZTSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indazole-3-carbaldehyde
• Synonyms: 6-TRIFLUOROMETHYL-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885271-90-9

CALCULATED PROPERTIES

• Acid pKa: 9.963605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5611868
• LogD (pH = 7.4): 2.560046
• Log P: 2.5612016
• Molar Refractivity: 48.2456 cm^3
• Polarizability: 17.694101 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%