3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione

C10H6F9NO2 — CID 172640415

IUPAC3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)C(=O)N1
InChIInChI=1S/C10H6F9NO2/c11-7(12,1-2-8(13,14)15)10(18,19)9(16,17)4-3-5(21)20-6(4)22/h3H,1-2H2,(H,20,21,22)
InChIKeyWCKCERAPWTYABI-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.82
Rot. Bonds5

About 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione

3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione (PubChem CID 172640415) has the molecular formula C10H6F9NO2 and a molecular weight of 343.15 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione
PubChem CID172640415
Molecular FormulaC10H6F9NO2
Molecular Weight343.15 g/mol
Exact Mass343.03
IUPAC Name3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)C(=O)N1
InChIInChI=1S/C10H6F9NO2/c11-7(12,1-2-8(13,14)15)10(18,19)9(16,17)4-3-5(21)20-6(4)22/h3H,1-2H2,(H,20,21,22)
InChIKeyWCKCERAPWTYABI-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.82
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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Related Compounds

Octylmaleimide
CID 21880496
Hexylmaleimide
CID 21880509
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
3-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)pyrrole-2,5-dione
CID 87178123
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
3-(4,4,5,5,6,6,7,7,7-Nonafluoroheptyl)pyrrole-2,5-dione
CID 87178390
3-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
CID 87970597
3-(1,1,2,2,3,3,4,4,5,5,6,6,7-Tridecafluorononyl)pyrrole-2,5-dione
CID 88932466
3-(1,2,2,3,3,4,4,5,6,7,8,9,9-Tridecafluorononyl)pyrrole-2,5-dione
CID 88932467
3-(1,1,2,2,3,3,4,4,5,5,9,9,9-Tridecafluorononyl)pyrrole-2,5-dione
CID 88932468
3-Propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione
CID 91269307
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-Heptadecafluoroundecyl)pyrrole-2,5-dione
CID 140674444

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione (CID 172640415) is 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione is O=C1C=C(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)C(=O)N1.
What is the InChIKey of 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione?
The InChIKey is WCKCERAPWTYABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F9NO2/c11-7(12,1-2-8(13,14)15)10(18,19)9(16,17)4-3-5(21)20-6(4)22/h3H,1-2H2,(H,20,21,22).
What are the key properties of 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione?
3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione has a molecular weight of 343.15 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 172640415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).