1,5-Dihydro-1-(trifluoroacetyl)-2H-pyrrol-2-one
Basic information
- CAS
70399-10-9- Standard SMILES
O=C1C=CCN1C(=O)C(F)(F)F- InChIKey
QKVQDTNZGFWMSG-UHFFFAOYSA-N- Molecular formula
- C6H4F3NO2
- Average molar mass
- 179.1 g/mol
- Monoisotopic mass
- 179.01941286
Names & identifiers
- Preferred name
- 1,5-Dihydro-1-(trifluoroacetyl)-2H-pyrrol-2-one
- IUPAC
- 1-(2,2,2-trifluoroacetyl)-2H-pyrrol-5-one
- English name
- 2H-Pyrrol-2-one, 1,5-dihydro-1-(trifluoroacetyl)- (9CI)
- Molecular formula
- C6H4F3NO2
- Molecular weight
- 179.1
Names & synonyms
70399-10-91-(2,2,2-Trifluoroacetyl)-1H-pyrrol-2(5H)-one1,5-DIHYDRO-1-(TRIFLUOROACETYL)-2H-PYRROL-2-ONEDTXSID30500700DB-2704771-(2,2,2-trifluoroacetyl)-2H-pyrrol-5-one1-(Trifluoroacetyl)-1,5-dihydro-2H-pyrrol-2-one2H-PYRROL-2-ONE, 1,5-DIHYDRO-1-(TRIFLUOROACETYL)-2H-Pyrrol-2-one, 1,5-dihydro-1-(2,2,2-trifluoroacetyl)-2H-Pyrrol-2-one, 1,5-dihydro-1-(trifluoroacetyl)- (9CI)
Database identifiers
- CAS
70399-10-9- PubChem CID
- 12505877
- DTXSID
DTXSID30500700
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 69 · 69-70 °C
- Boiling point
- 192.2 · 192.2±40.0 °C(Predicted)
- Density
- 1.528 · 1.528±0.06 g/cm3(Predicted)
- pka
- -2.65 · -2.65±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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