1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

C16H22ClFN2O2 — CID 24763454

IUPAC1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-11-15(21)20-8-6-19(7-9-20)14-5-4-12(17)10-13(14)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYQLXYYBCWIMKJU-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.94
Rot. Bonds3

About 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 24763454) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
PubChem CID24763454
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Name1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-11-15(21)20-8-6-19(7-9-20)14-5-4-12(17)10-13(14)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYQLXYYBCWIMKJU-UHFFFAOYSA-N
XLogP2.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[(2-fluorophenyl)methoxy]ethanone
CID 24763607
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
CID 16574374
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 24763454) is 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is CC(C)(C)OCC(=O)N1CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The InChIKey is YQLXYYBCWIMKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-11-15(21)20-8-6-19(7-9-20)14-5-4-12(17)10-13(14)18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 328.82 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 24763454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).