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

C11H4F13NO2 — CID 59018754

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H4F13NO2/c12-6(13,3-25-4(26)1-2-5(25)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-2H,3H2
InChIKeyMROUPPWGTWPRQB-UHFFFAOYSA-N
MW429.13 g/mol
LogP3.65
Rot. Bonds6

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

1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione (PubChem CID 59018754) has the molecular formula C11H4F13NO2 and a molecular weight of 429.13 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione
PubChem CID59018754
Molecular FormulaC11H4F13NO2
Molecular Weight429.13 g/mol
Exact Mass429.00
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H4F13NO2/c12-6(13,3-25-4(26)1-2-5(25)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-2H,3H2
InChIKeyMROUPPWGTWPRQB-UHFFFAOYSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione with MolForge

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Related Compounds

CID 11157197
CID 11157197
CID 11294045
CID 11294045
CID 19774360
CID 19774360
CID 19821162
CID 19821162
CID 19821163
CID 19821163
CID 19821164
CID 19821164
CID 20319913
CID 20319913
CID 20319914
CID 20319914
CID 22564588
CID 22564588
CID 59018765
CID 59018765
CID 59018767
CID 59018767
CID 59018774
CID 59018774

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione (CID 59018754) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione?
The InChIKey is MROUPPWGTWPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F13NO2/c12-6(13,3-25-4(26)1-2-5(25)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-2H,3H2.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione?
1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione has a molecular weight of 429.13 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 59018754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).