1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone

C14H16BrFN2O3 — CID 106547862

IUPAC1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H16BrFN2O3/c1-21-9-12(19)17-5-7-18(8-6-17)14(20)10-3-2-4-11(15)13(10)16/h2-4H,5-9H2,1H3
InChIKeyOETCHLIQUADVTE-UHFFFAOYSA-N
MW359.20 g/mol
LogP1.52
Rot. Bonds3

About 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 106547862) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID106547862
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H16BrFN2O3/c1-21-9-12(19)17-5-7-18(8-6-17)14(20)10-3-2-4-11(15)13(10)16/h2-4H,5-9H2,1H3
InChIKeyOETCHLIQUADVTE-UHFFFAOYSA-N
XLogP1.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
1-[4-(2,4-dibromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103882529
1-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 78891868
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 106853497
N-[[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]acetamide
CID 106544352
1-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776285
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547455
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
1-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 115646355
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone (CID 106547862) is 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is OETCHLIQUADVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c1-21-9-12(19)17-5-7-18(8-6-17)14(20)10-3-2-4-11(15)13(10)16/h2-4H,5-9H2,1H3.
What are the key properties of 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 359.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 106547862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).