2,2,2-trifluoro-1-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 96772
• Molecular Formular: C11H8F3NO
• Molecular Mass: 227.1825296
• Monoisotopic Mass: 227.05579854
• SMILES: n1(c2ccccc2c(c1)C(=O)C(F)(F)F)C
• Canonical SMILES: O=C(C(F)(F)F)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H8F3NO/c1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15/h2-6H,1H3
• InChIKey: ICMIXFPYWFUAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-methylindol-3-yl)ethanone
• Synonyms: 2,2,2-Trifluoro-1-(1-methyl-1H-indol-3-yl)ethan-1-one; 1-Methyl-3-(trifluoroacetyl)-1H-indole

Database IDs

• CAS Number: 318-54-7
• PubChem SID: 162083421
• PubChem CID: 3524388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.98566
• LogD (pH = 7.4): 2.98566
• Log P: 2.98566
• Molar Refractivity: 53.4542 cm^3
• Polarizability: 20.24352 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive