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

C12H12BrFN2O2 — CID 64962920

IUPAC1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(c2ccc(F)cc2Br)C1=O
InChIInChI=1S/C12H12BrFN2O2/c1-6-12(18)16(7(2)11(17)15-6)10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,17)
InChIKeyZYTDNHWZPCBJHW-UHFFFAOYSA-N
MW315.14 g/mol
LogP1.83
Rot. Bonds1

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

1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione (PubChem CID 64962920) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
PubChem CID64962920
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(c2ccc(F)cc2Br)C1=O
InChIInChI=1S/C12H12BrFN2O2/c1-6-12(18)16(7(2)11(17)15-6)10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,17)
InChIKeyZYTDNHWZPCBJHW-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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)-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione (CID 64962920) is 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione is CC1NC(=O)C(C)N(c2ccc(F)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is ZYTDNHWZPCBJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-6-12(18)16(7(2)11(17)15-6)10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,17).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 315.14 g/mol, XLogP of 1.83, 1 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)-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64962920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).