4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione

C11H9F2N3O3 — CID 79772834

IUPAC4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
SMILESNc1ccc(F)c(C(=O)N2CC(=O)NC(=O)C2)c1F
InChIInChI=1S/C11H9F2N3O3/c12-5-1-2-6(14)10(13)9(5)11(19)16-3-7(17)15-8(18)4-16/h1-2H,3-4,14H2,(H,15,17,18)
InChIKeyZPEAJCBACLTUMG-UHFFFAOYSA-N
MW269.21 g/mol
LogP-0.35
Rot. Bonds1

About 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione

4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione (PubChem CID 79772834) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
PubChem CID79772834
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
SMILESNc1ccc(F)c(C(=O)N2CC(=O)NC(=O)C2)c1F
InChIInChI=1S/C11H9F2N3O3/c12-5-1-2-6(14)10(13)9(5)11(19)16-3-7(17)15-8(18)4-16/h1-2H,3-4,14H2,(H,15,17,18)
InChIKeyZPEAJCBACLTUMG-UHFFFAOYSA-N
XLogP-0.35
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-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 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione (CID 79772834) is 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione is Nc1ccc(F)c(C(=O)N2CC(=O)NC(=O)C2)c1F.
What is the InChIKey of 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione?
The InChIKey is ZPEAJCBACLTUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c12-5-1-2-6(14)10(13)9(5)11(19)16-3-7(17)15-8(18)4-16/h1-2H,3-4,14H2,(H,15,17,18).
What are the key properties of 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione?
4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione has a molecular weight of 269.21 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 79772834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).