5,6-difluoro-1H-indazole-3-carbonitrile

• ChemBase ID: 293360
• Molecular Formular: C8H3F2N3
• Molecular Mass: 179.1263264
• Monoisotopic Mass: 179.02950355
• SMILES: N#Cc1n[nH]c2c1cc(F)c(F)c2
• Canonical SMILES: N#Cc1n[nH]c2c1cc(F)c(c2)F
• InChI: InChI=1S/C8H3F2N3/c9-5-1-4-7(2-6(5)10)12-13-8(4)3-11/h1-2H,(H,12,13)
• InChIKey: ONSCTUARADANFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 5,6-difluoro-1H-indazole-3-carbonitrile
• Synonyms: 5,6-Difluoro-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 885278-36-4
• MDL Number: MFCD07371571
• PubChem SID: 180678891
• PubChem CID: 51358535

CALCULATED PROPERTIES

• Acid pKa: 10.157825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8236485
• LogD (pH = 7.4): 1.8229188
• Log P: 1.8236581
• Molar Refractivity: 41.8555 cm^3
• Polarizability: 15.883321 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%