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

• ChemBase ID: 799832
• Molecular Formular: C10H5F3N2O
• Molecular Mass: 226.1547096
• Monoisotopic Mass: 226.03539745
• SMILES: c1c(c2ccc(cc2[nH]1)OC(F)(F)F)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C10H5F3N2O/c11-10(12,13)16-7-1-2-8-6(4-14)5-15-9(8)3-7/h1-3,5,15H
• InChIKey: BGADAQBMQIPASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.676736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3592155
• LogD (pH = 7.4): 3.3592153
• Log P: 3.3592155
• Molar Refractivity: 45.9364 cm^3
• Polarizability: 19.167604 Å^3
• Polar Surface Area: 48.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%