2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone

C21H22BrFN2O3 — CID 32769707

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C21H22BrFN2O3/c1-2-15-3-5-16(6-4-15)21(27)25-11-9-24(10-12-25)20(26)14-28-19-8-7-17(23)13-18(19)22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyZUPMXFVRKUGMIH-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.51
Rot. Bonds5

About 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone

2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 32769707) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
PubChem CID32769707
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C21H22BrFN2O3/c1-2-15-3-5-16(6-4-15)21(27)25-11-9-24(10-12-25)20(26)14-28-19-8-7-17(23)13-18(19)22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyZUPMXFVRKUGMIH-UHFFFAOYSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(4-ethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 55573955
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 4629070
2-[4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 32771644
2-(2-bromo-4-fluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488313
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
CID 19201423
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone (CID 32769707) is 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone is CCc1ccc(C(=O)N2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is ZUPMXFVRKUGMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-2-15-3-5-16(6-4-15)21(27)25-11-9-24(10-12-25)20(26)14-28-19-8-7-17(23)13-18(19)22/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone?
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 449.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 32769707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).