1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione

C11H14F3NO2 — CID 118665916

IUPAC1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)7-3-1-2-4-8-15-9(16)5-6-10(15)17/h5-6H,1-4,7-8H2
InChIKeyCGMVCJMMNYBOIR-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.42
Rot. Bonds6

About 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione

1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione (PubChem CID 118665916) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione
PubChem CID118665916
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)7-3-1-2-4-8-15-9(16)5-6-10(15)17/h5-6H,1-4,7-8H2
InChIKeyCGMVCJMMNYBOIR-UHFFFAOYSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione?
The IUPAC name of 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione (CID 118665916) is 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCC(F)(F)F.
What is the InChIKey of 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione?
The InChIKey is CGMVCJMMNYBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c12-11(13,14)7-3-1-2-4-8-15-9(16)5-6-10(15)17/h5-6H,1-4,7-8H2.
What are the key properties of 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione?
1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione has a molecular weight of 249.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7,7-trifluoroheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 118665916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).