1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine

C12H15BrCl2N2O — CID 107658281

IUPAC1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine
SMILESClc1cc(OCCN2CCNCC2)c(Cl)cc1Br
InChIInChI=1S/C12H15BrCl2N2O/c13-9-7-11(15)12(8-10(9)14)18-6-5-17-3-1-16-2-4-17/h7-8,16H,1-6H2
InChIKeyLFCKVOYDVLXENO-UHFFFAOYSA-N
MW354.08 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine

1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine (PubChem CID 107658281) has the molecular formula C12H15BrCl2N2O and a molecular weight of 354.08 g/mol. Its IUPAC name is 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine
PubChem CID107658281
Molecular FormulaC12H15BrCl2N2O
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine
SMILESClc1cc(OCCN2CCNCC2)c(Cl)cc1Br
InChIInChI=1S/C12H15BrCl2N2O/c13-9-7-11(15)12(8-10(9)14)18-6-5-17-3-1-16-2-4-17/h7-8,16H,1-6H2
InChIKeyLFCKVOYDVLXENO-UHFFFAOYSA-N
XLogP3.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine?
The IUPAC name of 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine (CID 107658281) is 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine?
The canonical SMILES for 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine is Clc1cc(OCCN2CCNCC2)c(Cl)cc1Br.
What is the InChIKey of 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine?
The InChIKey is LFCKVOYDVLXENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2N2O/c13-9-7-11(15)12(8-10(9)14)18-6-5-17-3-1-16-2-4-17/h7-8,16H,1-6H2.
What are the key properties of 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine?
1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine has a molecular weight of 354.08 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]piperazine is sourced from PubChem (CID 107658281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).