1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone

C21H22Br3FN2O2 — CID 22264834

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
SMILESCC1CN(C(=O)COc2c(Br)cc(Br)cc2Br)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H22Br3FN2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(25)6-4-15)20(28)12-29-21-18(23)7-16(22)8-19(21)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGGBWDLWSKQIDKV-UHFFFAOYSA-N
MW593.13 g/mol
LogP5.61
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone (PubChem CID 22264834) has the molecular formula C21H22Br3FN2O2 and a molecular weight of 593.13 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
PubChem CID22264834
Molecular FormulaC21H22Br3FN2O2
Molecular Weight593.13 g/mol
Exact Mass589.92
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
SMILESCC1CN(C(=O)COc2c(Br)cc(Br)cc2Br)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H22Br3FN2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(25)6-4-15)20(28)12-29-21-18(23)7-16(22)8-19(21)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGGBWDLWSKQIDKV-UHFFFAOYSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299251
methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264021
2-(2-bromo-4,5-difluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298591
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22265150
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 22264873
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450
2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54460795
5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde
CID 54448421
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
CID 69295753
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone (CID 22264834) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone is CC1CN(C(=O)COc2c(Br)cc(Br)cc2Br)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone?
The InChIKey is GGBWDLWSKQIDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br3FN2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-17(25)6-4-15)20(28)12-29-21-18(23)7-16(22)8-19(21)24/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone has a molecular weight of 593.13 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone is sourced from PubChem (CID 22264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).