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

C7H6F3NO2 — CID 43346022

IUPAC3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C7H6F3NO2/c1-4-2-5(12)11(6(4)13)3-7(8,9)10/h2H,3H2,1H3
InChIKeyVCPJFZANUXCFGH-UHFFFAOYSA-N
MW193.12 g/mol
LogP0.86
Rot. Bonds1

About 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione

3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione (PubChem CID 43346022) has the molecular formula C7H6F3NO2 and a molecular weight of 193.12 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
PubChem CID43346022
Molecular FormulaC7H6F3NO2
Molecular Weight193.12 g/mol
Exact Mass193.04
IUPAC Name3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C7H6F3NO2/c1-4-2-5(12)11(6(4)13)3-7(8,9)10/h2H,3H2,1H3
InChIKeyVCPJFZANUXCFGH-UHFFFAOYSA-N
XLogP0.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 50.86
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 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione (CID 43346022) is 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione is CC1=CC(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
The InChIKey is VCPJFZANUXCFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2/c1-4-2-5(12)11(6(4)13)3-7(8,9)10/h2H,3H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione?
3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione has a molecular weight of 193.12 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione is sourced from PubChem (CID 43346022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).