1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione

C13H13BrF2N2O2 — CID 107608196

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)N(c2cc(F)c(Br)cc2F)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-3-10-13(20)18(6(2)12(19)17-10)11-5-8(15)7(14)4-9(11)16/h4-6,10H,3H2,1-2H3,(H,17,19)
InChIKeyORZORGPQENYDOH-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.36
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione

1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione (PubChem CID 107608196) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
PubChem CID107608196
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)N(c2cc(F)c(Br)cc2F)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-3-10-13(20)18(6(2)12(19)17-10)11-5-8(15)7(14)4-9(11)16/h4-6,10H,3H2,1-2H3,(H,17,19)
InChIKeyORZORGPQENYDOH-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.36
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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Related Compounds

1-(3,4-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 64957775
1-(2,5-dichlorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 64961796
1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107608176
1-(3-chloro-5-fluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 107370923
3-ethyl-1-(4-methoxy-2-methylphenyl)-6-methylpiperazine-2,5-dione
CID 64970204
1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 64961174
1-(2-bromophenyl)-6-methyl-3-propylpiperazine-2,5-dione
CID 64962473
1-(1,3-dimethylpyrazol-4-yl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 102807639
1-(2-bromo-4-methylphenyl)-6-methyl-3-propylpiperazine-2,5-dione
CID 64962036
1-(2,4-difluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64957844
1-(2,4-dibromophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64965232
3-ethyl-6-methyl-1-(4-methylsulfanylphenyl)piperazine-2,5-dione
CID 64962189

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione (CID 107608196) is 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione is CCC1NC(=O)C(C)N(c2cc(F)c(Br)cc2F)C1=O.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione?
The InChIKey is ORZORGPQENYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-3-10-13(20)18(6(2)12(19)17-10)11-5-8(15)7(14)4-9(11)16/h4-6,10H,3H2,1-2H3,(H,17,19).
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione?
1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione has a molecular weight of 347.16 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 107608196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).