1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione

C15H18BrFN2O2 — CID 64961174

IUPAC1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-4-8(2)13-15(21)19(9(3)14(20)18-13)12-7-10(16)5-6-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,20)
InChIKeyBHAJXIPKIFMYOU-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.85
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione

1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione (PubChem CID 64961174) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione
PubChem CID64961174
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-4-8(2)13-15(21)19(9(3)14(20)18-13)12-7-10(16)5-6-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,20)
InChIKeyBHAJXIPKIFMYOU-UHFFFAOYSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64965250
3-butan-2-yl-6-methyl-1-(2-methylphenyl)piperazine-2,5-dione
CID 64959451
1-(5-bromo-2-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64961128
1-(4-bromo-2,5-difluorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 107608196
1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64963646
1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64961468
1-(5-bromo-2-fluorophenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64960984
1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64963800
1-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64960007
1-(2,4-dibromophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64965221
1-(2,4-dibromophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64965232
3-butan-2-yl-6-methyl-1-(3-methylpentan-3-yl)piperazine-2,5-dione
CID 106329188

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione (CID 64961174) is 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione is CCC(C)C1NC(=O)C(C)N(c2cc(Br)ccc2F)C1=O.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione?
The InChIKey is BHAJXIPKIFMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-4-8(2)13-15(21)19(9(3)14(20)18-13)12-7-10(16)5-6-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,20).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione?
1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione has a molecular weight of 357.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64961174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).