6-(difluoromethoxy)-1H-indole-3-carbonitrile

• ChemBase ID: 799831
• Molecular Formular: C10H6F2N2O
• Molecular Mass: 208.1642464
• Monoisotopic Mass: 208.04481926
• SMILES: c1c(c2ccc(cc2[nH]1)OC(F)F)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1ccc(c2)OC(F)F
• InChI: InChI=1S/C10H6F2N2O/c11-10(12)15-7-1-2-8-6(4-13)5-14-9(8)3-7/h1-3,5,10,14H
• InChIKey: RZLRVQZUJPFRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethoxy)-1H-indole-3-carbonitrile
• IUPAC Traditional name: 6-(difluoromethoxy)-1H-indole-3-carbonitrile
• Synonyms: 6-(difluoromethoxy)-1H-indole-3-carbonitrile

CALCULATED PROPERTIES

• Acid pKa: 13.744293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.697191
• LogD (pH = 7.4): 2.6971908
• Log P: 2.697191
• Molar Refractivity: 49.3382 cm^3
• Polarizability: 19.32818 Å^3
• Polar Surface Area: 48.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%