5-(difluoromethoxy)-1H-indole

• ChemBase ID: 237522
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: c12c([nH]cc1)ccc(c2)OC(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)cc[nH]2)F
• InChI: InChI=1S/C9H7F2NO/c10-9(11)13-7-1-2-8-6(5-7)3-4-12-8/h1-5,9,12H
• InChIKey: JSUHRZGUEDZQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethoxy)-1H-indole
• IUPAC Traditional name: 5-(difluoromethoxy)-1H-indole
• Synonyms: 5-(difluoromethoxy)-1H-indole

Database IDs

• MDL Number: MFCD20662845
• PubChem SID: 164293432
• PubChem CID: 66737958

CALCULATED PROPERTIES

• Acid pKa: 16.62736
• 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: 17.461353 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%