1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione

C12H12BrFN2O2 — CID 107594316

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione
SMILESCc1cc(F)c(Br)cc1N1CC(=O)NC(C)C1=O
InChIInChI=1S/C12H12BrFN2O2/c1-6-3-9(14)8(13)4-10(6)16-5-11(17)15-7(2)12(16)18/h3-4,7H,5H2,1-2H3,(H,15,17)
InChIKeyHUZYATQUQUGCCB-UHFFFAOYSA-N
MW315.14 g/mol
LogP1.75
Rot. Bonds1

About 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione

1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione (PubChem CID 107594316) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione
PubChem CID107594316
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione
SMILESCc1cc(F)c(Br)cc1N1CC(=O)NC(C)C1=O
InChIInChI=1S/C12H12BrFN2O2/c1-6-3-9(14)8(13)4-10(6)16-5-11(17)15-7(2)12(16)18/h3-4,7H,5H2,1-2H3,(H,15,17)
InChIKeyHUZYATQUQUGCCB-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione (CID 107594316) is 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione is Cc1cc(F)c(Br)cc1N1CC(=O)NC(C)C1=O.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione?
The InChIKey is HUZYATQUQUGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-6-3-9(14)8(13)4-10(6)16-5-11(17)15-7(2)12(16)18/h3-4,7H,5H2,1-2H3,(H,15,17).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione?
1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione has a molecular weight of 315.14 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 107594316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).