2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C12H12Cl4N2O — CID 4196573

IUPAC2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2cccc(Cl)c2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl4N2O/c13-9-2-1-3-10(8-9)17-4-6-18(7-5-17)11(19)12(14,15)16/h1-3,8H,4-7H2
InChIKeyHGFZDALDXHISCW-UHFFFAOYSA-N
MW342.05 g/mol
LogP3.36
Rot. Bonds1

About 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 4196573) has the molecular formula C12H12Cl4N2O and a molecular weight of 342.05 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID4196573
Molecular FormulaC12H12Cl4N2O
Molecular Weight342.05 g/mol
Exact Mass339.97
IUPAC Name2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2cccc(Cl)c2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl4N2O/c13-9-2-1-3-10(8-9)17-4-6-18(7-5-17)11(19)12(14,15)16/h1-3,8H,4-7H2
InChIKeyHGFZDALDXHISCW-UHFFFAOYSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
CID 62833198
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108965472
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108958212
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 4196573) is 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is O=C(N1CCN(c2cccc(Cl)c2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HGFZDALDXHISCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl4N2O/c13-9-2-1-3-10(8-9)17-4-6-18(7-5-17)11(19)12(14,15)16/h1-3,8H,4-7H2.
What are the key properties of 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 342.05 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4196573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).