2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone

C17H22ClFN2O3 — CID 9166982

IUPAC2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1Cl)N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C17H22ClFN2O3/c18-15-10-13(19)3-4-16(15)24-12-17(22)21-7-5-20(6-8-21)11-14-2-1-9-23-14/h3-4,10,14H,1-2,5-9,11-12H2/t14-/m1/s1
InChIKeyJVQMYSITIYMMNO-CQSZACIVSA-N
MW356.83 g/mol
LogP2.18
Rot. Bonds5

About 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone

2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 9166982) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID9166982
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1Cl)N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C17H22ClFN2O3/c18-15-10-13(19)3-4-16(15)24-12-17(22)21-7-5-20(6-8-21)11-14-2-1-9-23-14/h3-4,10,14H,1-2,5-9,11-12H2/t14-/m1/s1
InChIKeyJVQMYSITIYMMNO-CQSZACIVSA-N
XLogP2.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 51165264
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-methoxy-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 94794263
3-(3-chlorophenoxy)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55678709
3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 136518795
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105519
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone (CID 9166982) is 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone is O=C(COc1ccc(F)cc1Cl)N1CCN(C[C@H]2CCCO2)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is JVQMYSITIYMMNO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c18-15-10-13(19)3-4-16(15)24-12-17(22)21-7-5-20(6-8-21)11-14-2-1-9-23-14/h3-4,10,14H,1-2,5-9,11-12H2/t14-/m1/s1.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 356.83 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9166982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).