6-(trifluoromethoxy)-1H-indole

• ChemBase ID: 289757
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: FC(F)(F)Oc1cc2c(cc1)cc[nH]2
• Canonical SMILES: FC(Oc1ccc2c(c1)[nH]cc2)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7/h1-5,13H
• InChIKey: DODJNBPQUZSJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 467451-91-8
• PubChem SID: 180675288
• PubChem CID: 22048958

CALCULATED PROPERTIES

• Acid pKa: 16.152626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5031195
• LogD (pH = 7.4): 3.5031195
• Log P: 3.5031195
• Molar Refractivity: 40.2148 cm^3
• Polarizability: 17.290205 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%