1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione

C8H3F8NO2 — CID 88525429

IUPAC1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F8NO2/c9-5(17-3(18)1-2-4(17)19)6(10,11)7(12,13)8(14,15)16/h1-2,5H
InChIKeyZNXMECJIZPYOGX-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.04
Rot. Bonds3

About 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione

1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione (PubChem CID 88525429) has the molecular formula C8H3F8NO2 and a molecular weight of 297.10 g/mol. Its IUPAC name is 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione
PubChem CID88525429
Molecular FormulaC8H3F8NO2
Molecular Weight297.10 g/mol
Exact Mass297.00
IUPAC Name1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F8NO2/c9-5(17-3(18)1-2-4(17)19)6(10,11)7(12,13)8(14,15)16/h1-2,5H
InChIKeyZNXMECJIZPYOGX-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione (CID 88525429) is 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione?
The InChIKey is ZNXMECJIZPYOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F8NO2/c9-5(17-3(18)1-2-4(17)19)6(10,11)7(12,13)8(14,15)16/h1-2,5H.
What are the key properties of 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione?
1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione has a molecular weight of 297.10 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,4,4,4-octafluorobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 88525429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).