1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione

C13H4F17NO2 — CID 59018781

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H4F17NO2/c14-6(15,3-31-4(32)1-2-5(31)33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2H,3H2
InChIKeyQCCVLFTUNOZRLL-UHFFFAOYSA-N
MW529.15 g/mol
LogP4.92
Rot. Bonds8

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione (PubChem CID 59018781) has the molecular formula C13H4F17NO2 and a molecular weight of 529.15 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione
PubChem CID59018781
Molecular FormulaC13H4F17NO2
Molecular Weight529.15 g/mol
Exact Mass529.00
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H4F17NO2/c14-6(15,3-31-4(32)1-2-5(31)33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2H,3H2
InChIKeyQCCVLFTUNOZRLL-UHFFFAOYSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.15
LogP ≤ 54.92
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

Octyl Maleimide
CID 512829
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
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione (CID 59018781) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione?
The InChIKey is QCCVLFTUNOZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F17NO2/c14-6(15,3-31-4(32)1-2-5(31)33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2H,3H2.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione has a molecular weight of 529.15 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)pyrrole-2,5-dione is sourced from PubChem (CID 59018781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).