4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one

C11H12BrFN2O — CID 17435521

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2ccc(F)cc2Br)CCN1
InChIInChI=1S/C11H12BrFN2O/c12-10-5-9(13)2-1-8(10)6-15-4-3-14-11(16)7-15/h1-2,5H,3-4,6-7H2,(H,14,16)
InChIKeyWQWSYDNXTSUKQW-UHFFFAOYSA-N
MW287.13 g/mol
LogP1.52
Rot. Bonds2

About 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one

4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one (PubChem CID 17435521) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one
PubChem CID17435521
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2ccc(F)cc2Br)CCN1
InChIInChI=1S/C11H12BrFN2O/c12-10-5-9(13)2-1-8(10)6-15-4-3-14-11(16)7-15/h1-2,5H,3-4,6-7H2,(H,14,16)
InChIKeyWQWSYDNXTSUKQW-UHFFFAOYSA-N
XLogP1.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one 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 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one (CID 17435521) is 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one is O=C1CN(Cc2ccc(F)cc2Br)CCN1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one?
The InChIKey is WQWSYDNXTSUKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c12-10-5-9(13)2-1-8(10)6-15-4-3-14-11(16)7-15/h1-2,5H,3-4,6-7H2,(H,14,16).
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one?
4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one has a molecular weight of 287.13 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 17435521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).