3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione

C13H8F13NO2 — CID 88932468

IUPAC3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F)C(=O)N1
InChIInChI=1S/C13H8F13NO2/c14-8(15,2-1-3-9(16,17)18)11(21,22)13(25,26)12(23,24)10(19,20)5-4-6(28)27-7(5)29/h4H,1-3H2,(H,27,28,29)
InChIKeyUXORRGIEJMNCEW-UHFFFAOYSA-N
MW457.19 g/mol
LogP4.48
Rot. Bonds8

About 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione

3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione (PubChem CID 88932468) has the molecular formula C13H8F13NO2 and a molecular weight of 457.19 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione
PubChem CID88932468
Molecular FormulaC13H8F13NO2
Molecular Weight457.19 g/mol
Exact Mass457.03
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F)C(=O)N1
InChIInChI=1S/C13H8F13NO2/c14-8(15,2-1-3-9(16,17)18)11(21,22)13(25,26)12(23,24)10(19,20)5-4-6(28)27-7(5)29/h4H,1-3H2,(H,27,28,29)
InChIKeyUXORRGIEJMNCEW-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione (CID 88932468) is 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione is O=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F)C(=O)N1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
The InChIKey is UXORRGIEJMNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13NO2/c14-8(15,2-1-3-9(16,17)18)11(21,22)13(25,26)12(23,24)10(19,20)5-4-6(28)27-7(5)29/h4H,1-3H2,(H,27,28,29).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione has a molecular weight of 457.19 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononyl)pyrrole-2,5-dione is sourced from PubChem (CID 88932468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).