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

C6H4F3NO2 — CID 19821160

IUPAC1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)F
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2H,3H2
InChIKeyIWRBOJITNPGNMD-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.47
Rot. Bonds1

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

1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione (PubChem CID 19821160) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
PubChem CID19821160
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)F
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2H,3H2
InChIKeyIWRBOJITNPGNMD-UHFFFAOYSA-N
XLogP0.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione (CID 19821160) is 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
The InChIKey is IWRBOJITNPGNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione has a molecular weight of 179.10 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione is sourced from PubChem (CID 19821160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).