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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).