2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone

C13H15Cl3N2O — CID 154856894

IUPAC2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C13H15Cl3N2O/c14-8-13(19)18-3-1-17(2-4-18)9-10-5-11(15)7-12(16)6-10/h5-7H,1-4,8-9H2
InChIKeyQTUTYCLSGSFLSK-UHFFFAOYSA-N
MW321.64 g/mol
LogP2.88
Rot. Bonds3

About 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 154856894) has the molecular formula C13H15Cl3N2O and a molecular weight of 321.64 g/mol. Its IUPAC name is 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID154856894
Molecular FormulaC13H15Cl3N2O
Molecular Weight321.64 g/mol
Exact Mass320.02
IUPAC Name2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C13H15Cl3N2O/c14-8-13(19)18-3-1-17(2-4-18)9-10-5-11(15)7-12(16)6-10/h5-7H,1-4,8-9H2
InChIKeyQTUTYCLSGSFLSK-UHFFFAOYSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone (CID 154856894) is 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QTUTYCLSGSFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O/c14-8-13(19)18-3-1-17(2-4-18)9-10-5-11(15)7-12(16)6-10/h5-7H,1-4,8-9H2.
What are the key properties of 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 321.64 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 154856894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).