2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one

C21H22BrFN2O3 — CID 55879783

IUPAC2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3ccc(Br)cc3)CC2)cc1F
InChIInChI=1S/C21H22BrFN2O3/c1-14-3-4-16(13-19(14)23)21(27)25-11-9-24(10-12-25)20(26)15(2)28-18-7-5-17(22)6-8-18/h3-8,13,15H,9-12H2,1-2H3
InChIKeyIHEGDYCUGWHMJN-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.65
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one

2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 55879783) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID55879783
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3ccc(Br)cc3)CC2)cc1F
InChIInChI=1S/C21H22BrFN2O3/c1-14-3-4-16(13-19(14)23)21(27)25-11-9-24(10-12-25)20(26)15(2)28-18-7-5-17(22)6-8-18/h3-8,13,15H,9-12H2,1-2H3
InChIKeyIHEGDYCUGWHMJN-UHFFFAOYSA-N
XLogP3.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 60532743
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 86926716
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534702
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
1-(4-benzoylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 18112386
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one (CID 55879783) is 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3ccc(Br)cc3)CC2)cc1F.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is IHEGDYCUGWHMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-14-3-4-16(13-19(14)23)21(27)25-11-9-24(10-12-25)20(26)15(2)28-18-7-5-17(22)6-8-18/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 449.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55879783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).