2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone

C16H21ClFN3O2 — CID 120997520

IUPAC2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COc1ccc(F)cc1Cl)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H21ClFN3O2/c17-14-9-12(18)1-2-15(14)23-11-16(22)21-6-3-13(10-21)20-7-4-19-5-8-20/h1-2,9,13,19H,3-8,10-11H2
InChIKeyRAUPTAHYJWBEIN-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.36
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone

2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 120997520) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
PubChem CID120997520
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COc1ccc(F)cc1Cl)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H21ClFN3O2/c17-14-9-12(18)1-2-15(14)23-11-16(22)21-6-3-13(10-21)20-7-4-19-5-8-20/h1-2,9,13,19H,3-8,10-11H2
InChIKeyRAUPTAHYJWBEIN-UHFFFAOYSA-N
XLogP1.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120996180
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
CID 124736122
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441205

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone (CID 120997520) is 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone is O=C(COc1ccc(F)cc1Cl)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is RAUPTAHYJWBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c17-14-9-12(18)1-2-15(14)23-11-16(22)21-6-3-13(10-21)20-7-4-19-5-8-20/h1-2,9,13,19H,3-8,10-11H2.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 341.81 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 120997520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).