2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C18H18BrFN2O2 — CID 9077805

IUPAC2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18BrFN2O2/c19-14-2-1-3-17(12-14)24-13-18(23)22-10-8-21(9-11-22)16-6-4-15(20)5-7-16/h1-7,12H,8-11,13H2
InChIKeyDATNCHKJXGYCKS-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.32
Rot. Bonds4

About 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 9077805) has the molecular formula C18H18BrFN2O2 and a molecular weight of 393.26 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID9077805
Molecular FormulaC18H18BrFN2O2
Molecular Weight393.26 g/mol
Exact Mass392.05
IUPAC Name2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18BrFN2O2/c19-14-2-1-3-17(12-14)24-13-18(23)22-10-8-21(9-11-22)16-6-4-15(20)5-7-16/h1-7,12H,8-11,13H2
InChIKeyDATNCHKJXGYCKS-UHFFFAOYSA-N
XLogP3.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31228874
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]ethanone
CID 46266562
2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 112776904
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 9077805) is 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(COc1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is DATNCHKJXGYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O2/c19-14-2-1-3-17(12-14)24-13-18(23)22-10-8-21(9-11-22)16-6-4-15(20)5-7-16/h1-7,12H,8-11,13H2.
What are the key properties of 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 393.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9077805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).