1-(4-aminophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 41384
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(=O)(c1ccc(N)cc1)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)N
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
• InChIKey: GHGLSQSKVJUUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-aminophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one; 4-(Trifluoroacetyl)aniline; 4'-Amino-2,2,2-trifluoroacetophenone; 1-(4-Aminophenyl)-2,2,2-trifluoro-1-ethanone; 1-(4-Aminophenyl)-2,2,2-trifluoroethanone; 4'-Amino-2,2,2-trifluoroacetophenone; 4-Aminophenyl Trifluoromethyl Ketone; p-(Trifluoroacetyl)aniline; 4-Trifluoroacetylaniline

Database IDs

• CAS Number: 23516-79-2
• MDL Number: MFCD05663790
• PubChem SID: 162046147
• PubChem CID: 90138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8341373
• LogD (pH = 7.4): 1.8342941
• Log P: 1.834296
• Molar Refractivity: 42.1714 cm^3
• Polarizability: 14.645983 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

DETAILS

Toronto Research Chemicals - T786880

Novel trifluoroacetophenone derivatives as malonyl-CoA decarboxylase inhibitors.

REFERENCES

• Prip-Buus, C., et al.: Biochem. J., , 269, 409 (1990)
• McGarry, J., et al.: Eur. J. Biochem., 244, 1 (1990)
• Cheng, J., et al.: J. Med. Chem., 49, 1517 (1990)