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

C21H24BrClN2O — CID 68936992

IUPAC1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrClN2O/c1-21(2,3)20(26)25-13-12-24(18-10-8-17(23)9-11-18)14-19(25)15-4-6-16(22)7-5-15/h4-11,19H,12-14H2,1-3H3
InChIKeyFECDTXWDDUTUAY-UHFFFAOYSA-N
MW435.79 g/mol
LogP5.54
Rot. Bonds2

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

1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 68936992) has the molecular formula C21H24BrClN2O and a molecular weight of 435.79 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID68936992
Molecular FormulaC21H24BrClN2O
Molecular Weight435.79 g/mol
Exact Mass434.08
IUPAC Name1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrClN2O/c1-21(2,3)20(26)25-13-12-24(18-10-8-17(23)9-11-18)14-19(25)15-4-6-16(22)7-5-15/h4-11,19H,12-14H2,1-3H3
InChIKeyFECDTXWDDUTUAY-UHFFFAOYSA-N
XLogP5.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.79
LogP ≤ 55.54
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-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 68936992) is 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FECDTXWDDUTUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O/c1-21(2,3)20(26)25-13-12-24(18-10-8-17(23)9-11-18)14-19(25)15-4-6-16(22)7-5-15/h4-11,19H,12-14H2,1-3H3.
What are the key properties of 1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 435.79 g/mol, XLogP of 5.54, 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-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 68936992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).