1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one

C13H15Br3N2O2 — CID 62544411

IUPAC1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one
SMILESO=C(CCOc1c(Br)cc(Br)cc1Br)N1CCNCC1
InChIInChI=1S/C13H15Br3N2O2/c14-9-7-10(15)13(11(16)8-9)20-6-1-12(19)18-4-2-17-3-5-18/h7-8,17H,1-6H2
InChIKeySIGZRMVNJDVYOS-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.17
Rot. Bonds4

About 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one

1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one (PubChem CID 62544411) has the molecular formula C13H15Br3N2O2 and a molecular weight of 470.99 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one
PubChem CID62544411
Molecular FormulaC13H15Br3N2O2
Molecular Weight470.99 g/mol
Exact Mass467.87
IUPAC Name1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one
SMILESO=C(CCOc1c(Br)cc(Br)cc1Br)N1CCNCC1
InChIInChI=1S/C13H15Br3N2O2/c14-9-7-10(15)13(11(16)8-9)20-6-1-12(19)18-4-2-17-3-5-18/h7-8,17H,1-6H2
InChIKeySIGZRMVNJDVYOS-UHFFFAOYSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-3-(2,4,6-trichlorophenoxy)propan-1-one
CID 62544265
3-(2,6-dimethoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39288381
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
3-(3-hydroxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 2759326
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 79403143
2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 120965945
3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 104831742
3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954647

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one?
The IUPAC name of 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one (CID 62544411) is 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one?
The canonical SMILES for 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one is O=C(CCOc1c(Br)cc(Br)cc1Br)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one?
The InChIKey is SIGZRMVNJDVYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3N2O2/c14-9-7-10(15)13(11(16)8-9)20-6-1-12(19)18-4-2-17-3-5-18/h7-8,17H,1-6H2.
What are the key properties of 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one?
1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one has a molecular weight of 470.99 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-(2,4,6-tribromophenoxy)propan-1-one is sourced from PubChem (CID 62544411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).