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

C13H14BrFN2O2 — CID 103706279

IUPAC1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H14BrFN2O2/c1-9(18)16-4-6-17(7-5-16)13(19)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7H2,1H3
InChIKeyACRVJLCVVKGCGH-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.89
Rot. Bonds1

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

1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 103706279) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID103706279
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H14BrFN2O2/c1-9(18)16-4-6-17(7-5-16)13(19)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7H2,1H3
InChIKeyACRVJLCVVKGCGH-UHFFFAOYSA-N
XLogP1.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 103706428
4-(3-bromo-4-fluorobenzoyl)piperazine-1-sulfonamide
CID 103707230
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
(3-bromo-4-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103707270
(3-bromo-4-fluorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103706547
(4-aminopiperidin-1-yl)-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119376292
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone (CID 103706279) is 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is ACRVJLCVVKGCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-9(18)16-4-6-17(7-5-16)13(19)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone?
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 329.17 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 103706279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).