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

C8H4F7NO2 — CID 59018811

IUPAC1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F7NO2/c9-6(10,7(11,12)8(13,14)15)3-16-4(17)1-2-5(16)18/h1-2H,3H2
InChIKeyCDPVNQPCXUOIHR-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.74
Rot. Bonds3

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

1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione (PubChem CID 59018811) has the molecular formula C8H4F7NO2 and a molecular weight of 279.11 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione
PubChem CID59018811
Molecular FormulaC8H4F7NO2
Molecular Weight279.11 g/mol
Exact Mass279.01
IUPAC Name1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F7NO2/c9-6(10,7(11,12)8(13,14)15)3-16-4(17)1-2-5(16)18/h1-2H,3H2
InChIKeyCDPVNQPCXUOIHR-UHFFFAOYSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione (CID 59018811) is 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione?
The InChIKey is CDPVNQPCXUOIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F7NO2/c9-6(10,7(11,12)8(13,14)15)3-16-4(17)1-2-5(16)18/h1-2H,3H2.
What are the key properties of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione?
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione has a molecular weight of 279.11 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 59018811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).