2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C20H22BrFN2O2 — CID 982302

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Br
InChIInChI=1S/C20H22BrFN2O2/c1-14-11-18(12-15(2)20(14)21)26-13-19(25)24-9-7-23(8-10-24)17-5-3-16(22)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFBBLRBHSNRAADV-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.93
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 982302) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID982302
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Br
InChIInChI=1S/C20H22BrFN2O2/c1-14-11-18(12-15(2)20(14)21)26-13-19(25)24-9-7-23(8-10-24)17-5-3-16(22)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFBBLRBHSNRAADV-UHFFFAOYSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 1080836
7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
CID 4894408
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 6939194
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 982302) is 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is FBBLRBHSNRAADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-14-11-18(12-15(2)20(14)21)26-13-19(25)24-9-7-23(8-10-24)17-5-3-16(22)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 421.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).