2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C13H16BrFN2O2 — CID 81331611

IUPAC2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-16-2-4-17(5-3-16)13(18)9-19-12-7-10(14)6-11(15)8-12/h6-8H,2-5,9H2,1H3
InChIKeyJYYFERSTGKAGBJ-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.74
Rot. Bonds3

About 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 81331611) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID81331611
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-16-2-4-17(5-3-16)13(18)9-19-12-7-10(14)6-11(15)8-12/h6-8H,2-5,9H2,1H3
InChIKeyJYYFERSTGKAGBJ-UHFFFAOYSA-N
XLogP1.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 120965945
2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175686837
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 107719544
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269
2-(3-bromo-5-fluorophenoxy)-N-butan-2-ylacetamide
CID 80964753
2-(3-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113449047

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 81331611) is 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JYYFERSTGKAGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-16-2-4-17(5-3-16)13(18)9-19-12-7-10(14)6-11(15)8-12/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 331.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81331611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).