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

C12H12BrFN2O2 — CID 62928955

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(F)cc2Br)C(=O)C1=O
InChIInChI=1S/C12H12BrFN2O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(14)6-10(8)13/h2-3,6H,4-5,7H2,1H3
InChIKeyTVUWSDFHZVCUKG-UHFFFAOYSA-N
MW315.14 g/mol
LogP1.39
Rot. Bonds2

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

1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 62928955) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID62928955
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(F)cc2Br)C(=O)C1=O
InChIInChI=1S/C12H12BrFN2O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(14)6-10(8)13/h2-3,6H,4-5,7H2,1H3
InChIKeyTVUWSDFHZVCUKG-UHFFFAOYSA-N
XLogP1.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 51.39
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

4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one
CID 64694567
1-[(4-amino-2-bromophenyl)methyl]-3-methylimidazolidin-2-one
CID 62490636
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 17435213
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62928050
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
1-[2-[(2-bromo-4-fluorophenyl)methylamino]propyl]pyrrolidin-2-one
CID 103792650
8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone
CID 57331590
3-bromo-4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzohydrazide
CID 102774826
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione (CID 62928955) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2ccc(F)cc2Br)C(=O)C1=O.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is TVUWSDFHZVCUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(14)6-10(8)13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione?
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 315.14 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62928955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).