ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate

C15H20ClFN2O2 — CID 86681341

IUPACethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H20ClFN2O2/c1-2-21-15(20)11-19-8-6-18(7-9-19)10-12-13(16)4-3-5-14(12)17/h3-5H,2,6-11H2,1H3
InChIKeyWRMXJJWWXBYUEA-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate

ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate (PubChem CID 86681341) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate
PubChem CID86681341
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Nameethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H20ClFN2O2/c1-2-21-15(20)11-19-8-6-18(7-9-19)10-12-13(16)4-3-5-14(12)17/h3-5H,2,6-11H2,1H3
InChIKeyWRMXJJWWXBYUEA-UHFFFAOYSA-N
XLogP2.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 2-[3-(2-chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 2767597
4-(2-Chlorobenzyl)-2,6-dimethylmorpholine
CID 2843397
4-(2-Chlorobenzyl)morpholine
CID 782978
Ethyl 1-(2-chloro-6-fluorobenzyl)-4-piperidinecarboxylate
CID 723339
Ethyl 4-(2-chlorobenzyl)-1-piperazinecarboxylate
CID 782725
Ethyl 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783099
N-[(2-chlorophenyl)methyl]-2-morpholin-4-ylacetamide
CID 2697528
4-(2-Chloro-6-fluorobenzyl)morpholine
CID 677371
Diethyl 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propanedioate
CID 44307305
Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, methyl ester
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Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, ethyl ester
CID 6446585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate (CID 86681341) is ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate?
The InChIKey is WRMXJJWWXBYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-2-21-15(20)11-19-8-6-18(7-9-19)10-12-13(16)4-3-5-14(12)17/h3-5H,2,6-11H2,1H3.
What are the key properties of ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate has a molecular weight of 314.79 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 86681341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).