6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione

C13H13F3N2O2 — CID 64969738

IUPAC6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1c1cc(F)cc(F)c1F
InChIInChI=1S/C13H13F3N2O2/c1-3-9-12(19)17-6(2)13(20)18(9)10-5-7(14)4-8(15)11(10)16/h4-6,9H,3H2,1-2H3,(H,17,19)
InChIKeyAGZVSLRGKBTGEO-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.73
Rot. Bonds2

About 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione

6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione (PubChem CID 64969738) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione
PubChem CID64969738
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1c1cc(F)cc(F)c1F
InChIInChI=1S/C13H13F3N2O2/c1-3-9-12(19)17-6(2)13(20)18(9)10-5-7(14)4-8(15)11(10)16/h4-6,9H,3H2,1-2H3,(H,17,19)
InChIKeyAGZVSLRGKBTGEO-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione?
The IUPAC name of 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione (CID 64969738) is 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione?
The canonical SMILES for 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione is CCC1C(=O)NC(C)C(=O)N1c1cc(F)cc(F)c1F.
What is the InChIKey of 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione?
The InChIKey is AGZVSLRGKBTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-3-9-12(19)17-6(2)13(20)18(9)10-5-7(14)4-8(15)11(10)16/h4-6,9H,3H2,1-2H3,(H,17,19).
What are the key properties of 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione?
6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione has a molecular weight of 286.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-1-(2,3,5-trifluorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 64969738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).