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

C13H8F13NO2 — CID 88932473

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O
InChIInChI=1S/C13H8F13NO2/c1-2-5(14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27-6(28)3-4-7(27)29/h3-5H,2H2,1H3
InChIKeyXKKYHENSFPYISS-UHFFFAOYSA-N
MW457.19 g/mol
LogP4.43
Rot. Bonds8

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

1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione (PubChem CID 88932473) has the molecular formula C13H8F13NO2 and a molecular weight of 457.19 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione
PubChem CID88932473
Molecular FormulaC13H8F13NO2
Molecular Weight457.19 g/mol
Exact Mass457.03
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O
InChIInChI=1S/C13H8F13NO2/c1-2-5(14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27-6(28)3-4-7(27)29/h3-5H,2H2,1H3
InChIKeyXKKYHENSFPYISS-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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione (CID 88932473) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione is CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione?
The InChIKey is XKKYHENSFPYISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13NO2/c1-2-5(14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27-6(28)3-4-7(27)29/h3-5H,2H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7-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-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorononyl)pyrrole-2,5-dione is sourced from PubChem (CID 88932473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).