4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one

C15H20ClFN2O — CID 83925251

IUPAC4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(CC(=O)N1CCNCC1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H20ClFN2O/c1-11(9-12-13(16)3-2-4-14(12)17)10-15(20)19-7-5-18-6-8-19/h2-4,11,18H,5-10H2,1H3
InChIKeyVJZBFSMRJZFNNH-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.48
Rot. Bonds4

About 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one

4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one (PubChem CID 83925251) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
PubChem CID83925251
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(CC(=O)N1CCNCC1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H20ClFN2O/c1-11(9-12-13(16)3-2-4-14(12)17)10-15(20)19-7-5-18-6-8-19/h2-4,11,18H,5-10H2,1H3
InChIKeyVJZBFSMRJZFNNH-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83931157
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119418218
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide
CID 83925258
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
4-(5-ethylthiophen-2-yl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83929402
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886
4-(2,3-difluorophenyl)-1-piperazin-1-ylpentan-1-one
CID 83925488
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705208
3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981439

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one (CID 83925251) is 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one is CC(CC(=O)N1CCNCC1)Cc1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is VJZBFSMRJZFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-11(9-12-13(16)3-2-4-14(12)17)10-15(20)19-7-5-18-6-8-19/h2-4,11,18H,5-10H2,1H3.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 298.79 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83925251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).