4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one

C12H12BrFN2O3 — CID 2552042

IUPAC4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)COc2ccc(F)cc2Br)CCN1
InChIInChI=1S/C12H12BrFN2O3/c13-9-5-8(14)1-2-10(9)19-7-12(18)16-4-3-15-11(17)6-16/h1-2,5H,3-4,6-7H2,(H,15,17)
InChIKeySVJCECXRRCCNAK-UHFFFAOYSA-N
MW331.14 g/mol
LogP0.93
Rot. Bonds3

About 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one

4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one (PubChem CID 2552042) has the molecular formula C12H12BrFN2O3 and a molecular weight of 331.14 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one
PubChem CID2552042
Molecular FormulaC12H12BrFN2O3
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)COc2ccc(F)cc2Br)CCN1
InChIInChI=1S/C12H12BrFN2O3/c13-9-5-8(14)1-2-10(9)19-7-12(18)16-4-3-15-11(17)6-16/h1-2,5H,3-4,6-7H2,(H,15,17)
InChIKeySVJCECXRRCCNAK-UHFFFAOYSA-N
XLogP0.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 729424
1-(4-Acetylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone
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2-(2-bromo-4-fluorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 4793803
2-(2-bromophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one?
The IUPAC name of 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one (CID 2552042) is 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one is O=C1CN(C(=O)COc2ccc(F)cc2Br)CCN1.
What is the InChIKey of 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one?
The InChIKey is SVJCECXRRCCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3/c13-9-5-8(14)1-2-10(9)19-7-12(18)16-4-3-15-11(17)6-16/h1-2,5H,3-4,6-7H2,(H,15,17).
What are the key properties of 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one?
4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one has a molecular weight of 331.14 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-2-one is sourced from PubChem (CID 2552042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).