4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione

C13H12F2N2O3 — CID 66084368

IUPAC4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione
SMILESCC(C(=O)c1ccc(F)c(F)c1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H12F2N2O3/c1-7(17-5-11(18)16-12(19)6-17)13(20)8-2-3-9(14)10(15)4-8/h2-4,7H,5-6H2,1H3,(H,16,18,19)
InChIKeyGZYMZHLFBNBGSA-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.49
Rot. Bonds3

About 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione

4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione (PubChem CID 66084368) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione
PubChem CID66084368
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione
SMILESCC(C(=O)c1ccc(F)c(F)c1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H12F2N2O3/c1-7(17-5-11(18)16-12(19)6-17)13(20)8-2-3-9(14)10(15)4-8/h2-4,7H,5-6H2,1H3,(H,16,18,19)
InChIKeyGZYMZHLFBNBGSA-UHFFFAOYSA-N
XLogP0.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.49
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 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione (CID 66084368) is 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione is CC(C(=O)c1ccc(F)c(F)c1)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione?
The InChIKey is GZYMZHLFBNBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-7(17-5-11(18)16-12(19)6-17)13(20)8-2-3-9(14)10(15)4-8/h2-4,7H,5-6H2,1H3,(H,16,18,19).
What are the key properties of 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione?
4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione has a molecular weight of 282.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 66084368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).