1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione

C13H8F13NO2 — CID 11294045

IUPAC1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2
InChIKeyXCBJTYHAGWXMIM-UHFFFAOYSA-N
MW457.19 g/mol
LogP4.43
Rot. Bonds8

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione

1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione (PubChem CID 11294045) has the molecular formula C13H8F13NO2 and a molecular weight of 457.19 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione
PubChem CID11294045
Molecular FormulaC13H8F13NO2
Molecular Weight457.19 g/mol
Exact Mass457.03
IUPAC Name1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2
InChIKeyXCBJTYHAGWXMIM-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.43
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-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione (CID 11294045) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
The InChIKey is XCBJTYHAGWXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2.
What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione?
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione has a molecular weight of 457.19 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)pyrrole-2,5-dione is sourced from PubChem (CID 11294045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).