(3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate

C6H4F3NO4 — CID 69027856

IUPAC(3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1(F)C(=O)NC(=O)C1(F)F
InChIInChI=1S/C6H4F3NO4/c1-2(11)14-6(9)4(13)10-3(12)5(6,7)8/h1H3,(H,10,12,13)
InChIKeyNNJDMHQISFWULN-UHFFFAOYSA-N
MW211.09 g/mol
LogP-0.49
Rot. Bonds1

About (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate

(3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate (PubChem CID 69027856) has the molecular formula C6H4F3NO4 and a molecular weight of 211.09 g/mol. Its IUPAC name is (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate.

Molecular Properties

Compound Name(3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate
PubChem CID69027856
Molecular FormulaC6H4F3NO4
Molecular Weight211.09 g/mol
Exact Mass211.01
IUPAC Name(3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1(F)C(=O)NC(=O)C1(F)F
InChIInChI=1S/C6H4F3NO4/c1-2(11)14-6(9)4(13)10-3(12)5(6,7)8/h1H3,(H,10,12,13)
InChIKeyNNJDMHQISFWULN-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'}

Analyze (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate?
The IUPAC name of (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate (CID 69027856) is (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate.
What is the SMILES notation for (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate?
The canonical SMILES for (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate is CC(=O)OC1(F)C(=O)NC(=O)C1(F)F.
What is the InChIKey of (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate?
The InChIKey is NNJDMHQISFWULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO4/c1-2(11)14-6(9)4(13)10-3(12)5(6,7)8/h1H3,(H,10,12,13).
What are the key properties of (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate?
(3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate 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 (3,4,4-trifluoro-2,5-dioxopyrrolidin-3-yl) acetate is sourced from PubChem (CID 69027856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).