2-(4-Chloro-2-chloromethyl-phenoxy)-1-[4-(4-fluoro-benzyl)-2,5-dimethyl-piperazin-1-yl]-ethanone

HCID 21973393

Notes Reactions

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Basic information

Standard SMILES: CC1CN(C(=O)COc2ccc(Cl)cc2CCl)C(C)CN1Cc1ccc(F)cc1
InChIKey: LABWKBGONZXDSO-UHFFFAOYSA-N
Molecular formula: C22H25Cl2FN2O2
Average molar mass: 439.3 g/mol

Names & identifiers

Preferred name: 2-(4-Chloro-2-chloromethyl-phenoxy)-1-[4-(4-fluoro-benzyl)-2,5-dimethyl-piperazin-1-yl]-ethanone
IUPAC: 2-[4-chloro-2-(chloromethyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

Names & synonyms

SCHEMBL6254937LABWKBGONZXDSO-UHFFFAOYSA-N2-(4-Chloro-2-chloromethyl-phenoxy)-1-[4-(4-fluoro-benzyl)-2,5-dimethyl-piperazin-1-yl]-ethanone2-(4-Chloro-2-chloromethyl-phenoxy)-1-[4-(4-fluoro-benzyl)-2.5-dimethyl-piperazin-1-yl]-ethanone

Database identifiers

PubChem CID: 21973393

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 32.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 29
Formal charge: 0
Complexity: 533

Related reactions

4 records

New reaction record

HRID 488752As productuspto-grants-2005_12

HRID 665372As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1536254As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2132469As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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