1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione

C13H9F3N2O5 — CID 168557787

IUPAC1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc3c(cc2F)OC(F)(F)O3)C(=O)N1CCO
InChIInChI=1S/C13H9F3N2O5/c14-6-3-9-10(23-13(15,16)22-9)4-7(6)17-8-5-11(20)18(1-2-19)12(8)21/h3-5,17,19H,1-2H2
InChIKeyNPELLNSIZDHWSL-UHFFFAOYSA-N
MW330.22 g/mol
LogP0.80
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione (PubChem CID 168557787) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione
PubChem CID168557787
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Name1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc3c(cc2F)OC(F)(F)O3)C(=O)N1CCO
InChIInChI=1S/C13H9F3N2O5/c14-6-3-9-10(23-13(15,16)22-9)4-7(6)17-8-5-11(20)18(1-2-19)12(8)21/h3-5,17,19H,1-2H2
InChIKeyNPELLNSIZDHWSL-UHFFFAOYSA-N
XLogP0.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione 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 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione (CID 168557787) is 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione is O=C1C=C(Nc2cc3c(cc2F)OC(F)(F)O3)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione?
The InChIKey is NPELLNSIZDHWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c14-6-3-9-10(23-13(15,16)22-9)4-7(6)17-8-5-11(20)18(1-2-19)12(8)21/h3-5,17,19H,1-2H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione has a molecular weight of 330.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 168557787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).