KS0

1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one

Created:2023-08-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count38
Aromatic Bond Count6
2D diagram of KS0

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Chemical Component Summary

Name1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
Systematic Name (OpenEye OEToolkits)1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
FormulaC14 H19 F N2 O
Molecular Weight250.312
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F
Canonical SMILESCACTVS3.385 CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F
InChIInChI1.06 InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyInChI1.06 DFWHOCVEAQNIBM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 19323503
ChEMBL CHEMBL4204455