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

• ChemBase ID: 812671
• Molecular Formular: C9H4F3N3
• Molecular Mass: 211.1433696
• Monoisotopic Mass: 211.0357318
• SMILES: c1(n[nH]c2cc(ccc12)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1n[nH]c2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H4F3N3/c10-9(11,12)5-1-2-6-7(3-5)14-15-8(6)4-13/h1-3H,(H,14,15)
• InChIKey: DRZVDHDOKSYIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indazole-3-carbonitrile
• Synonyms: 3-CYANO-6-TRIFLUOROMETHYLINDAZOLE

Database IDs

• CAS Number: 887577-45-9

CALCULATED PROPERTIES

• Acid pKa: 9.700061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4160757
• LogD (pH = 7.4): 2.413985
• Log P: 2.4161026
• Molar Refractivity: 47.3964 cm^3
• Polarizability: 17.59762 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%