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

C12H3F16NO2 — CID 88810332

IUPAC1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(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/C12H3F16NO2/c13-5(29-3(30)1-2-4(29)31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h1-2,5H
InChIKeyCCYJRQZAHQQPKI-UHFFFAOYSA-N
MW497.13 g/mol
LogP4.58
Rot. Bonds7

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

1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione (PubChem CID 88810332) has the molecular formula C12H3F16NO2 and a molecular weight of 497.13 g/mol. Its IUPAC name is 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione
PubChem CID88810332
Molecular FormulaC12H3F16NO2
Molecular Weight497.13 g/mol
Exact Mass496.99
IUPAC Name1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(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/C12H3F16NO2/c13-5(29-3(30)1-2-4(29)31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h1-2,5H
InChIKeyCCYJRQZAHQQPKI-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.13
LogP ≤ 54.58
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'}

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Related Compounds

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CID 11157197
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione
CID 11294045
1-(2,2,3,4,4,4-Hexafluorobutyl)pyrrole-2,5-dione
CID 19821162
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
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)pyrrole-2,5-dione
CID 22564588
1-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)pyrrole-2,5-dione
CID 59018754
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
1-(2,2,3,3,4,4,4-Heptafluorobutyl)pyrrole-2,5-dione
CID 59018811
1-[(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)methyl]pyrrole-2,5-dione
CID 87905786
1-(1,2,2,3,3,4,4,4-Octafluorobutyl)pyrrole-2,5-dione
CID 88525429

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione (CID 88810332) is 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C(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-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione?
The InChIKey is CCYJRQZAHQQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F16NO2/c13-5(29-3(30)1-2-4(29)31)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h1-2,5H.
What are the key properties of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione?
1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione has a molecular weight of 497.13 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 88810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).