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'}

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Related Compounds

CID 3146924
CID 3146924
CID 6485064
CID 6485064
CID 268126
CID 268126
CID 920066
CID 920066
CID 2932644
CID 2932644
CID 17446182
CID 17446182
CID 16305993
CID 16305993
CID 3737691
CID 3737691
CID 609056
CID 609056
CID 1223721
CID 1223721
CID 1437933
CID 1437933
CID 2142321
CID 2142321

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).