1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone

C13H15Cl3N2O — CID 874461

IUPAC1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3N2O/c14-13(15,16)12(19)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyCENJRJRVFKKSLV-UHFFFAOYSA-N
MW321.63 g/mol
LogP2.70
Rot. Bonds2

About 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone

1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone (PubChem CID 874461) has the molecular formula C13H15Cl3N2O and a molecular weight of 321.63 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone
PubChem CID874461
Molecular FormulaC13H15Cl3N2O
Molecular Weight321.63 g/mol
Exact Mass320.02
IUPAC Name1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3N2O/c14-13(15,16)12(19)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyCENJRJRVFKKSLV-UHFFFAOYSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 52.70
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

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Acetamide, N,N'-(1,4-phenylenebis(methylene))bis(2,2-dichloro-N-ethyl-
CID 15128
2-Chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 4264695
MED-COV-4280ac29-15
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1-Benzhydryl-4-(chloroacetyl)piperazine
CID 357002
2-Chloro-1-[4-(1-phenylethyl)piperazin-1-yl]ethan-1-one hydrochloride
CID 16196748
1-(4-Benzylpiperazin-1-yl)-2,2-dichloroethanone
CID 2133895
(4-Benzylpiperidinecarbonyl)methylene chloride
CID 4251733
1-Benzyl-4-(cyclopropylcarbonyl)piperazine
CID 1220050
1-benzyl-3,4-dichloro-1H-pyrrole-2,5-dione
CID 716772
1-Benzyl-2-piperidone
CID 5170076

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone (CID 874461) is 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone is O=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone?
The InChIKey is CENJRJRVFKKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O/c14-13(15,16)12(19)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone?
1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone has a molecular weight of 321.63 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 874461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).