2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C21H23BrClFN2O2 — CID 22264288

IUPAC2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Br)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23BrClFN2O2/c1-14-11-26(21(27)13-28-20-8-5-17(23)9-19(20)22)15(2)10-25(14)12-16-3-6-18(24)7-4-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeySIWZMZBJYLRXQU-UHFFFAOYSA-N
MW469.78 g/mol
LogP4.74
Rot. Bonds5

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

2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22264288) has the molecular formula C21H23BrClFN2O2 and a molecular weight of 469.78 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID22264288
Molecular FormulaC21H23BrClFN2O2
Molecular Weight469.78 g/mol
Exact Mass468.06
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Br)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23BrClFN2O2/c1-14-11-26(21(27)13-28-20-8-5-17(23)9-19(20)22)15(2)10-25(14)12-16-3-6-18(24)7-4-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeySIWZMZBJYLRXQU-UHFFFAOYSA-N
XLogP4.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.78
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22264288) is 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC1CN(C(=O)COc2ccc(Cl)cc2Br)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is SIWZMZBJYLRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClFN2O2/c1-14-11-26(21(27)13-28-20-8-5-17(23)9-19(20)22)15(2)10-25(14)12-16-3-6-18(24)7-4-16/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 469.78 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).