1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione

C15H18BrFN2O2 — CID 79697949

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)13-14(21)18-7-12(20)19(13)8-9-4-10(16)6-11(17)5-9/h4-6,13H,7-8H2,1-3H3,(H,18,21)
InChIKeyOQARZYHEGWJGPS-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.46
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione

1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione (PubChem CID 79697949) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione
PubChem CID79697949
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)13-14(21)18-7-12(20)19(13)8-9-4-10(16)6-11(17)5-9/h4-6,13H,7-8H2,1-3H3,(H,18,21)
InChIKeyOQARZYHEGWJGPS-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione
CID 64881245
1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
CID 79697938
1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64879076
1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 79711880
6-tert-butyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64879311
1-[(4-bromophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64879671
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine
CID 79701979
1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64880250
6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione
CID 106440805
1-[(3-bromophenyl)methyl]-6-propylpiperazine-2,5-dione
CID 64878706
6-tert-butyl-1-methylpiperazine-2,5-dione
CID 64881639
1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 79705820

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione (CID 79697949) is 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione is CC(C)(C)C1C(=O)NCC(=O)N1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione?
The InChIKey is OQARZYHEGWJGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-15(2,3)13-14(21)18-7-12(20)19(13)8-9-4-10(16)6-11(17)5-9/h4-6,13H,7-8H2,1-3H3,(H,18,21).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione has a molecular weight of 357.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione is sourced from PubChem (CID 79697949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).