1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione

C13H14BrFN2O2 — CID 79705820

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2cc(F)cc(Br)c2)C(=O)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-2-16-3-4-17(13(19)12(16)18)8-9-5-10(14)7-11(15)6-9/h5-7H,2-4,8H2,1H3
InChIKeyQGEZYDJKYUJKNY-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.78
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione

1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 79705820) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
PubChem CID79705820
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2cc(F)cc(Br)c2)C(=O)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-2-16-3-4-17(13(19)12(16)18)8-9-5-10(14)7-11(15)6-9/h5-7H,2-4,8H2,1H3
InChIKeyQGEZYDJKYUJKNY-UHFFFAOYSA-N
XLogP1.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 54970796
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one
CID 104680265
1-[(3-bromo-5-fluorophenyl)methyl]-3,3-diethylpiperazine-2,5-dione
CID 79697958
2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513832
1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 79697963
4-[(3-bromo-5-fluorophenyl)methyl]morpholine
CID 79673314
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330
1-[(3-amino-5-methoxyphenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 81150887
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
9-[(3-bromo-5-fluorophenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 79697955
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione (CID 79705820) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(Cc2cc(F)cc(Br)c2)C(=O)C1=O.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is QGEZYDJKYUJKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-2-16-3-4-17(13(19)12(16)18)8-9-5-10(14)7-11(15)6-9/h5-7H,2-4,8H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 329.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 79705820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).