(2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate

C6H4F3NO4 — CID 69027855

IUPAC(2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate
SMILESO=C1CC(OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C6H4F3NO4/c7-6(8,9)5(13)14-2-1-3(11)10-4(2)12/h2H,1H2,(H,10,11,12)
InChIKeyGVLHVURXKFYXJW-UHFFFAOYSA-N
MW211.09 g/mol
LogP-0.49
Rot. Bonds1

About (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate

(2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate (PubChem CID 69027855) has the molecular formula C6H4F3NO4 and a molecular weight of 211.09 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate
PubChem CID69027855
Molecular FormulaC6H4F3NO4
Molecular Weight211.09 g/mol
Exact Mass211.01
IUPAC Name(2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate
SMILESO=C1CC(OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C6H4F3NO4/c7-6(8,9)5(13)14-2-1-3(11)10-4(2)12/h2H,1H2,(H,10,11,12)
InChIKeyGVLHVURXKFYXJW-UHFFFAOYSA-N
XLogP-0.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate (CID 69027855) is (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate is O=C1CC(OC(=O)C(F)(F)F)C(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is GVLHVURXKFYXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO4/c7-6(8,9)5(13)14-2-1-3(11)10-4(2)12/h2H,1H2,(H,10,11,12).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate?
(2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 211.09 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 69027855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).