methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate

C13H16ClFN2O2 — CID 114453677

IUPACmethyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
SMILESCOC(=O)C(c1cc(F)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H16ClFN2O2/c1-19-13(18)12(17-4-2-16-3-5-17)9-6-10(14)8-11(15)7-9/h6-8,12,16H,2-5H2,1H3
InChIKeyPBSAWEZNINUJIB-UHFFFAOYSA-N
MW286.73 g/mol
LogP1.60
Rot. Bonds3

About methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate

methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate (PubChem CID 114453677) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
PubChem CID114453677
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Namemethyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
SMILESCOC(=O)C(c1cc(F)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H16ClFN2O2/c1-19-13(18)12(17-4-2-16-3-5-17)9-6-10(14)8-11(15)7-9/h6-8,12,16H,2-5H2,1H3
InChIKeyPBSAWEZNINUJIB-UHFFFAOYSA-N
XLogP1.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174371
methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate
CID 120850183
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
1-[(S)-(3-chloro-5-fluorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171277324
1-[(1R)-1-(3-chloro-5-fluorophenyl)pentyl]piperazine
CID 171169830

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate?
The IUPAC name of methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate (CID 114453677) is methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate.
What is the SMILES notation for methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate?
The canonical SMILES for methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate is COC(=O)C(c1cc(F)cc(Cl)c1)N1CCNCC1.
What is the InChIKey of methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate?
The InChIKey is PBSAWEZNINUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-19-13(18)12(17-4-2-16-3-5-17)9-6-10(14)8-11(15)7-9/h6-8,12,16H,2-5H2,1H3.
What are the key properties of methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate?
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate has a molecular weight of 286.73 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate is sourced from PubChem (CID 114453677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).