6-(difluoromethoxy)-1H-indole

• ChemBase ID: 799830
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: c1cc2ccc(cc2[nH]1)OC(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)[nH]cc2)F
• InChI: InChI=1S/C9H7F2NO/c10-9(11)13-7-2-1-6-3-4-12-8(6)5-7/h1-5,9,12H
• InChIKey: GLMKRIMDLCUPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 200207-21-2

CALCULATED PROPERTIES

• Acid pKa: 16.220486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8410947
• LogD (pH = 7.4): 2.8410947
• Log P: 2.8410947
• Molar Refractivity: 43.6166 cm^3
• Polarizability: 17.461239 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%