2,2,2-trifluoro-1-(5-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 248714
• Molecular Formular: C11H8F3NO
• Molecular Mass: 227.1825296
• Monoisotopic Mass: 227.05579854
• SMILES: c1(C(=O)C(F)(F)F)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO/c1-6-2-3-9-7(4-6)8(5-15-9)10(16)11(12,13)14/h2-5,15H,1H3
• InChIKey: VCRHDWXXEWKQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(5-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(5-methyl-1H-indol-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(5-methyl-1H-indol-3-yl)ethan-1-one

Database IDs

• PubChem SID: 164304624
• PubChem CID: 68967822

CALCULATED PROPERTIES

• Acid pKa: 12.276804
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2754052
• LogD (pH = 7.4): 3.2753997
• Log P: 3.2754054
• Molar Refractivity: 53.5987 cm^3
• Polarizability: 20.245646 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%