2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

C13H16BrClN2O — CID 15786018

IUPAC2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16BrClN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyXETLYDHVIYVNIG-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.77
Rot. Bonds2

About 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 15786018) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID15786018
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16BrClN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyXETLYDHVIYVNIG-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 10668383
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
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2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
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[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
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(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one (CID 15786018) is 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one is CC(Br)C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XETLYDHVIYVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 331.64 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 15786018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).