1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone

C21H22ClFN2O3 — CID 108534635

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c(C)c1
InChIInChI=1S/C21H22ClFN2O3/c1-14-6-7-18(15(2)12-14)28-13-19(26)24-8-10-25(11-9-24)21(27)20-16(22)4-3-5-17(20)23/h3-7,12H,8-11,13H2,1-2H3
InChIKeyALYNAJMBABMKDD-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 108534635) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
PubChem CID108534635
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c(C)c1
InChIInChI=1S/C21H22ClFN2O3/c1-14-6-7-18(15(2)12-14)28-13-19(26)24-8-10-25(11-9-24)21(27)20-16(22)4-3-5-17(20)23/h3-7,12H,8-11,13H2,1-2H3
InChIKeyALYNAJMBABMKDD-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108544831
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone (CID 108534635) is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is ALYNAJMBABMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-14-6-7-18(15(2)12-14)28-13-19(26)24-8-10-25(11-9-24)21(27)20-16(22)4-3-5-17(20)23/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 404.87 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 108534635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).