1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine

C13H18BrFN2O — CID 120966241

IUPAC1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine
SMILESCC1CN(CCOc2cc(F)cc(Br)c2)CCN1
InChIInChI=1S/C13H18BrFN2O/c1-10-9-17(3-2-16-10)4-5-18-13-7-11(14)6-12(15)8-13/h6-8,10,16H,2-5,9H2,1H3
InChIKeyNMHZVJABXDEKFX-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.26
Rot. Bonds4

About 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine

1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine (PubChem CID 120966241) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine
PubChem CID120966241
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine
SMILESCC1CN(CCOc2cc(F)cc(Br)c2)CCN1
InChIInChI=1S/C13H18BrFN2O/c1-10-9-17(3-2-16-10)4-5-18-13-7-11(14)6-12(15)8-13/h6-8,10,16H,2-5,9H2,1H3
InChIKeyNMHZVJABXDEKFX-UHFFFAOYSA-N
XLogP2.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine 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 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine?
The IUPAC name of 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine (CID 120966241) is 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine.
What is the SMILES notation for 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine?
The canonical SMILES for 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine is CC1CN(CCOc2cc(F)cc(Br)c2)CCN1.
What is the InChIKey of 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine?
The InChIKey is NMHZVJABXDEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-10-9-17(3-2-16-10)4-5-18-13-7-11(14)6-12(15)8-13/h6-8,10,16H,2-5,9H2,1H3.
What are the key properties of 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine?
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine has a molecular weight of 317.20 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine is sourced from PubChem (CID 120966241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).