1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione

C11H11F6NO2 — CID 91485306

IUPAC1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione
SMILESCC(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H11F6NO2/c1-9(12,13)11(16,17)10(14,15)5-2-6-18-7(19)3-4-8(18)20/h3-4H,2,5-6H2,1H3
InChIKeyYBCYPBNXFRWODO-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.62
Rot. Bonds6

About 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione

1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione (PubChem CID 91485306) has the molecular formula C11H11F6NO2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione
PubChem CID91485306
Molecular FormulaC11H11F6NO2
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Name1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione
SMILESCC(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H11F6NO2/c1-9(12,13)11(16,17)10(14,15)5-2-6-18-7(19)3-4-8(18)20/h3-4H,2,5-6H2,1H3
InChIKeyYBCYPBNXFRWODO-UHFFFAOYSA-N
XLogP2.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.62
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-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione (CID 91485306) is 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione is CC(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione?
The InChIKey is YBCYPBNXFRWODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO2/c1-9(12,13)11(16,17)10(14,15)5-2-6-18-7(19)3-4-8(18)20/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione?
1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione has a molecular weight of 303.20 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6-hexafluoroheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 91485306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).