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

C15H18BrFN2O2 — CID 64880408

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(Cc2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)13-14(21)19(8-12(20)18-13)7-9-6-10(16)4-5-11(9)17/h4-6,13H,7-8H2,1-3H3,(H,18,20)
InChIKeyGSPKACDVYUACCQ-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.46
Rot. Bonds2

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

1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione (PubChem CID 64880408) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione
PubChem CID64880408
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(Cc2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)13-14(21)19(8-12(20)18-13)7-9-6-10(16)4-5-11(9)17/h4-6,13H,7-8H2,1-3H3,(H,18,20)
InChIKeyGSPKACDVYUACCQ-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

1-[(5-bromo-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880150
3-tert-butyl-1-[(2-fluorophenyl)methyl]piperazine-2,5-dione
CID 64880585
1-[(2-bromophenyl)methyl]-3-tert-butylpiperazine-2,5-dione
CID 64880775
3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione
CID 114349681
3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
CID 64880952
3-tert-butyl-1-[(2-ethylphenyl)methyl]piperazine-2,5-dione
CID 64973137
3-tert-butyl-1-[(3-fluorophenyl)methyl]piperazine-2,5-dione
CID 64880761
3-tert-butyl-1-[(3,5-dimethylphenyl)methyl]piperazine-2,5-dione
CID 64878866
3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702110
3-tert-butyl-1-[(4,5-dimethylthiophen-2-yl)methyl]piperazine-2,5-dione
CID 65244363
3-tert-butyl-1-(pyridazin-3-ylmethyl)piperazine-2,5-dione
CID 106897997
3-tert-butyl-1-(2-fluoro-5-methylphenyl)piperazine-2,5-dione
CID 64959864

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione (CID 64880408) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione is CC(C)(C)C1NC(=O)CN(Cc2cc(Br)ccc2F)C1=O.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione?
The InChIKey is GSPKACDVYUACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-15(2,3)13-14(21)19(8-12(20)18-13)7-9-6-10(16)4-5-11(9)17/h4-6,13H,7-8H2,1-3H3,(H,18,20).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione?
1-[(5-bromo-2-fluorophenyl)methyl]-3-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-[(5-bromo-2-fluorophenyl)methyl]-3-tert-butylpiperazine-2,5-dione is sourced from PubChem (CID 64880408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).