3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione

C15H8F17NO2 — CID 87178250

IUPAC3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCCC(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/C15H8F17NO2/c16-8(17,3-1-2-5-4-6(34)33-7(5)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4H,1-3H2,(H,33,34,35)
InChIKeyARNPDQOKOIENMD-UHFFFAOYSA-N
MW557.20 g/mol
LogP5.75
Rot. Bonds10

About 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione

3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione (PubChem CID 87178250) has the molecular formula C15H8F17NO2 and a molecular weight of 557.20 g/mol. Its IUPAC name is 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione
PubChem CID87178250
Molecular FormulaC15H8F17NO2
Molecular Weight557.20 g/mol
Exact Mass557.03
IUPAC Name3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCCC(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/C15H8F17NO2/c16-8(17,3-1-2-5-4-6(34)33-7(5)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4H,1-3H2,(H,33,34,35)
InChIKeyARNPDQOKOIENMD-UHFFFAOYSA-N
XLogP5.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.20
LogP ≤ 55.75
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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione (CID 87178250) is 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione is O=C1C=C(CCCC(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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione?
The InChIKey is ARNPDQOKOIENMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F17NO2/c16-8(17,3-1-2-5-4-6(34)33-7(5)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4H,1-3H2,(H,33,34,35).
What are the key properties of 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione?
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione has a molecular weight of 557.20 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)pyrrole-2,5-dione is sourced from PubChem (CID 87178250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).