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

C11H8F9NO2 — CID 87178390

IUPAC3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1
InChIInChI=1S/C11H8F9NO2/c12-8(13,9(14,15)10(16,17)11(18,19)20)3-1-2-5-4-6(22)21-7(5)23/h4H,1-3H2,(H,21,22,23)
InChIKeyNAOFDMRKMBTKDC-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.21
Rot. Bonds6

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

3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione (PubChem CID 87178390) has the molecular formula C11H8F9NO2 and a molecular weight of 357.17 g/mol. Its IUPAC name is 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione
PubChem CID87178390
Molecular FormulaC11H8F9NO2
Molecular Weight357.17 g/mol
Exact Mass357.04
IUPAC Name3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1
InChIInChI=1S/C11H8F9NO2/c12-8(13,9(14,15)10(16,17)11(18,19)20)3-1-2-5-4-6(22)21-7(5)23/h4H,1-3H2,(H,21,22,23)
InChIKeyNAOFDMRKMBTKDC-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.21
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-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione (CID 87178390) is 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione is O=C1C=C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1.
What is the InChIKey of 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione?
The InChIKey is NAOFDMRKMBTKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9NO2/c12-8(13,9(14,15)10(16,17)11(18,19)20)3-1-2-5-4-6(22)21-7(5)23/h4H,1-3H2,(H,21,22,23).
What are the key properties of 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione?
3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione has a molecular weight of 357.17 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 87178390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).