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

C13H14BrFN2O2 — CID 64962967

IUPAC1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1c1ccc(F)cc1Br
InChIInChI=1S/C13H14BrFN2O2/c1-3-10-12(18)16-7(2)13(19)17(10)11-5-4-8(15)6-9(11)14/h4-7,10H,3H2,1-2H3,(H,16,18)
InChIKeyNECKSPRGKJOTHY-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.22
Rot. Bonds2

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

1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione (PubChem CID 64962967) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione
PubChem CID64962967
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1c1ccc(F)cc1Br
InChIInChI=1S/C13H14BrFN2O2/c1-3-10-12(18)16-7(2)13(19)17(10)11-5-4-8(15)6-9(11)14/h4-7,10H,3H2,1-2H3,(H,16,18)
InChIKeyNECKSPRGKJOTHY-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione (CID 64962967) is 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione is CCC1C(=O)NC(C)C(=O)N1c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione?
The InChIKey is NECKSPRGKJOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-3-10-12(18)16-7(2)13(19)17(10)11-5-4-8(15)6-9(11)14/h4-7,10H,3H2,1-2H3,(H,16,18).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione?
1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione has a molecular weight of 329.17 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64962967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).