1-[4-(trifluoromethyl)(1,2,3,4,5,6-13C6)phenyl]ethan-1-one

• ChemBase ID: 179084
• Molecular Formular: C9H7F3O
• Molecular Mass: 194.10241863
• Monoisotopic Mass: 194.06502853
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)C(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: HHAISVSEJFEWBZ-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)phenyl]ethanone
• Synonyms: 1-[4-(Trifluoromethyl)phenyl]ethanone-13C6; (4-Trifluoromethylphenyl-13C6) Methyl Ketone; 1-(4-Trifluoromethylphenyl-13C6)ethanone; 1-Acetyl-4-(trifluoromethyl)benzene-13C6; 1-[4-(Trifluoromethyl)phenyl-13C6]-1-ethanone; NSC 88346-13C6; p-(Trifluoromethyl)acetophenone-13C6; 4'-(Trifluoromethyl)acetophenone-13C6

Database IDs

• PubChem SID: 164234994
• PubChem CID: 49849338

CALCULATED PROPERTIES

• Acid pKa: 16.060461
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4087417
• LogD (pH = 7.4): 2.4087417
• Log P: 2.4087417
• Molar Refractivity: 42.4345 cm^3
• Polarizability: 15.243809 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791027

A labelled acetophenone with selective antimycobacterial activity.

REFERENCES

• Parkinson, A., et al.: J. Biol. Chem., 261, 11487 (1986)
• Ko, H., et al.: Bioorg. Med. Chem., 11, 105 (1986)