1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione

C12H6F13NO2 — CID 102408237

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F13NO2/c13-7(14,3-4-26-5(27)1-2-6(26)28)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H,3-4H2
InChIKeyCYCCCPTUBYLZBE-UHFFFAOYSA-N
MW443.16 g/mol
LogP4.04
Rot. Bonds7

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione

1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione (PubChem CID 102408237) has the molecular formula C12H6F13NO2 and a molecular weight of 443.16 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione
PubChem CID102408237
Molecular FormulaC12H6F13NO2
Molecular Weight443.16 g/mol
Exact Mass443.02
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F13NO2/c13-7(14,3-4-26-5(27)1-2-6(26)28)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H,3-4H2
InChIKeyCYCCCPTUBYLZBE-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 54.04
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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Related Compounds

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide
CID 11157197
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione
CID 11294045
Octyl Maleimide
CID 512829
N-Nonylmaleimide
CID 512831
N-decyl maleimide
CID 512830
1-[7-(2,5-Dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl]pyrrole-2,5-dione
CID 19774360
1-(2,2,3,4,4,4-Hexafluorobutyl)pyrrole-2,5-dione
CID 19821162
1-(2,2,3,3-Tetrafluoropropyl)pyrrole-2,5-dione
CID 19821163
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)pyrrole-2,5-dione
CID 19821164
3-Methyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319913
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319914
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N-methylprop-2-enamide
CID 21020711

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione (CID 102408237) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione?
The InChIKey is CYCCCPTUBYLZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F13NO2/c13-7(14,3-4-26-5(27)1-2-6(26)28)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H,3-4H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione?
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione has a molecular weight of 443.16 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 102408237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).