2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one

C15H21FN2O — CID 82091542

IUPAC2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCNCC1)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21FN2O/c1-3-13(12-4-5-14(16)11(2)10-12)15(19)18-8-6-17-7-9-18/h4-5,10,13,17H,3,6-9H2,1-2H3
InChIKeyQXSPNJKFALWUBG-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.06
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one

2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one (PubChem CID 82091542) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one
PubChem CID82091542
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCNCC1)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21FN2O/c1-3-13(12-4-5-14(16)11(2)10-12)15(19)18-8-6-17-7-9-18/h4-5,10,13,17H,3,6-9H2,1-2H3
InChIKeyQXSPNJKFALWUBG-UHFFFAOYSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119402443
2-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylethanol
CID 62119944
2-(4-fluoro-3-methylphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82303762
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 62226493
1-[2-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 82291713
4-fluoro-3-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 63213553
2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one
CID 82510773
1-[(1R)-3-fluoro-1-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 171169540
2-(4-fluoro-3-methylphenyl)-N,N-dimethyl-2-piperazin-1-ylethanamine
CID 82304187
1-[(1R)-1-(4-fluoro-3-methylphenyl)-4-methylpentyl]piperazine
CID 171310881

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one (CID 82091542) is 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one is CCC(C(=O)N1CCNCC1)c1ccc(F)c(C)c1.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one?
The InChIKey is QXSPNJKFALWUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-3-13(12-4-5-14(16)11(2)10-12)15(19)18-8-6-17-7-9-18/h4-5,10,13,17H,3,6-9H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one?
2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one has a molecular weight of 264.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 82091542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).