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

C12H2F17NO2 — CID 22564590

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H2F17NO2/c13-5(14,2-1-3(31)30-4(2)32)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1H,(H,30,31,32)
InChIKeyFPOICGZFXQRUNN-UHFFFAOYSA-N
MW515.12 g/mol
LogP4.58
Rot. Bonds7

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

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione (PubChem CID 22564590) has the molecular formula C12H2F17NO2 and a molecular weight of 515.12 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
PubChem CID22564590
Molecular FormulaC12H2F17NO2
Molecular Weight515.12 g/mol
Exact Mass514.98
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H2F17NO2/c13-5(14,2-1-3(31)30-4(2)32)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1H,(H,30,31,32)
InChIKeyFPOICGZFXQRUNN-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.12
LogP ≤ 54.58
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione (CID 22564590) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione is O=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
The InChIKey is FPOICGZFXQRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F17NO2/c13-5(14,2-1-3(31)30-4(2)32)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1H,(H,30,31,32).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione has a molecular weight of 515.12 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 22564590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).