1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C21H23BrCl2N2O — CID 68940228

IUPAC1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1c1ccc(Br)cc1
InChIInChI=1S/C21H23BrCl2N2O/c1-21(2,3)20(27)26-11-10-25(18-9-8-16(23)12-17(18)24)13-19(26)14-4-6-15(22)7-5-14/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyZWOUTTQGQWPLTK-UHFFFAOYSA-N
MW470.24 g/mol
LogP6.19
Rot. Bonds2

About 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 68940228) has the molecular formula C21H23BrCl2N2O and a molecular weight of 470.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID68940228
Molecular FormulaC21H23BrCl2N2O
Molecular Weight470.24 g/mol
Exact Mass468.04
IUPAC Name1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1c1ccc(Br)cc1
InChIInChI=1S/C21H23BrCl2N2O/c1-21(2,3)20(27)26-11-10-25(18-9-8-16(23)12-17(18)24)13-19(26)14-4-6-15(22)7-5-14/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyZWOUTTQGQWPLTK-UHFFFAOYSA-N
XLogP6.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.24
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 68940228) is 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZWOUTTQGQWPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O/c1-21(2,3)20(27)26-11-10-25(18-9-8-16(23)12-17(18)24)13-19(26)14-4-6-15(22)7-5-14/h4-9,12,19H,10-11,13H2,1-3H3.
What are the key properties of 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 470.24 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 68940228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).