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

C11H6F3NO2 — CID 62813016

IUPAC3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2cc(F)cc(F)c2F)C1=O
InChIInChI=1S/C11H6F3NO2/c1-5-2-9(16)15(11(5)17)8-4-6(12)3-7(13)10(8)14/h2-4H,1H3
InChIKeySIIKLSBQBGWORE-UHFFFAOYSA-N
MW241.17 g/mol
LogP1.92
Rot. Bonds1

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

3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione (PubChem CID 62813016) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione
PubChem CID62813016
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2cc(F)cc(F)c2F)C1=O
InChIInChI=1S/C11H6F3NO2/c1-5-2-9(16)15(11(5)17)8-4-6(12)3-7(13)10(8)14/h2-4H,1H3
InChIKeySIIKLSBQBGWORE-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione (CID 62813016) is 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione is CC1=CC(=O)N(c2cc(F)cc(F)c2F)C1=O.
What is the InChIKey of 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione?
The InChIKey is SIIKLSBQBGWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c1-5-2-9(16)15(11(5)17)8-4-6(12)3-7(13)10(8)14/h2-4H,1H3.
What are the key properties of 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione?
3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione has a molecular weight of 241.17 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,5-trifluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 62813016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).