1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione

C11H4F6N2O4 — CID 19774371

IUPAC1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O
InChIInChI=1S/C11H4F6N2O4/c12-9(13,10(14,15)18-5(20)1-2-6(18)21)11(16,17)19-7(22)3-4-8(19)23/h1-4H
InChIKeyPAFBQMIKNJCSHS-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.66
Rot. Bonds4

About 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione

1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione (PubChem CID 19774371) has the molecular formula C11H4F6N2O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione
PubChem CID19774371
Molecular FormulaC11H4F6N2O4
Molecular Weight342.15 g/mol
Exact Mass342.01
IUPAC Name1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O
InChIInChI=1S/C11H4F6N2O4/c12-9(13,10(14,15)18-5(20)1-2-6(18)21)11(16,17)19-7(22)3-4-8(19)23/h1-4H
InChIKeyPAFBQMIKNJCSHS-UHFFFAOYSA-N
XLogP0.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione (CID 19774371) is 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione?
The InChIKey is PAFBQMIKNJCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6N2O4/c12-9(13,10(14,15)18-5(20)1-2-6(18)21)11(16,17)19-7(22)3-4-8(19)23/h1-4H.
What are the key properties of 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione?
1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione has a molecular weight of 342.15 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione is sourced from PubChem (CID 19774371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).