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

C8H2F9NO2 — CID 87220000

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F9NO2/c9-5(10,7(13,14)15)6(11,12)8(16,17)18-3(19)1-2-4(18)20/h1-2H
InChIKeyNNGPJVHEROUKCY-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.34
Rot. Bonds3

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

1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione (PubChem CID 87220000) has the molecular formula C8H2F9NO2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione
PubChem CID87220000
Molecular FormulaC8H2F9NO2
Molecular Weight315.09 g/mol
Exact Mass314.99
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F9NO2/c9-5(10,7(13,14)15)6(11,12)8(16,17)18-3(19)1-2-4(18)20/h1-2H
InChIKeyNNGPJVHEROUKCY-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.34
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione (CID 87220000) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione?
The InChIKey is NNGPJVHEROUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F9NO2/c9-5(10,7(13,14)15)6(11,12)8(16,17)18-3(19)1-2-4(18)20/h1-2H.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione has a molecular weight of 315.09 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 87220000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).