1-(trifluoromethyl)pyrrole-2,5-dione

C5H2F3NO2 — CID 22182915

IUPAC1-(trifluoromethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)F
InChIInChI=1S/C5H2F3NO2/c6-5(7,8)9-3(10)1-2-4(9)11/h1-2H
InChIKeyJIULVGODSKHLIN-UHFFFAOYSA-N
MW165.07 g/mol
LogP0.43
Rot. Bonds

About 1-(trifluoromethyl)pyrrole-2,5-dione

1-(trifluoromethyl)pyrrole-2,5-dione (PubChem CID 22182915) has the molecular formula C5H2F3NO2 and a molecular weight of 165.07 g/mol. Its IUPAC name is 1-(trifluoromethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(trifluoromethyl)pyrrole-2,5-dione
PubChem CID22182915
Molecular FormulaC5H2F3NO2
Molecular Weight165.07 g/mol
Exact Mass165.00
IUPAC Name1-(trifluoromethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)F
InChIInChI=1S/C5H2F3NO2/c6-5(7,8)9-3(10)1-2-4(9)11/h1-2H
InChIKeyJIULVGODSKHLIN-UHFFFAOYSA-N
XLogP0.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.07
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 19821160
1-(Trifluoromethoxy)pyrrole-2,5-dione
CID 19076718
1-(1,1,2,2,3,3,4,4-Octafluorobutyl)pyrrole-2,5-dione
CID 21662069
1-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)pyrrole-2,5-dione
CID 22182914
1-(1,1,2,2,2-Pentafluoroethyl)pyrrole-2,5-dione
CID 22182925
1-(Fluoromethyl)pyrrole-2,5-dione
CID 54232428
1-Fluoropyrrole-2,5-dione
CID 57468289
1-(3,3,3-Trifluoropropyl)pyrrole-2,5-dione
CID 60977137
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)pyrrole-2,5-dione
CID 87220000
1-(1,1,1,2,3,3-Hexafluoropropan-2-yl)pyrrole-2,5-dione
CID 87533793
1,3-Difluoropyrrole-2,5-dione
CID 88791500
Fluoro 2,5-dioxopyrrole-1-carboxylate
CID 132023483

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)pyrrole-2,5-dione?
The IUPAC name of 1-(trifluoromethyl)pyrrole-2,5-dione (CID 22182915) is 1-(trifluoromethyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(trifluoromethyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(trifluoromethyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)pyrrole-2,5-dione?
The InChIKey is JIULVGODSKHLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO2/c6-5(7,8)9-3(10)1-2-4(9)11/h1-2H.
What are the key properties of 1-(trifluoromethyl)pyrrole-2,5-dione?
1-(trifluoromethyl)pyrrole-2,5-dione has a molecular weight of 165.07 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)pyrrole-2,5-dione is sourced from PubChem (CID 22182915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).