1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one

C15H18BrFN2O2 — CID 110800096

IUPAC1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O2/c1-2-3-14(20)18-6-8-19(9-7-18)15(21)12-10-11(16)4-5-13(12)17/h4-5,10H,2-3,6-9H2,1H3
InChIKeyKIDCYKQBCHVCEB-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.67
Rot. Bonds3

About 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one

1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110800096) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110800096
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O2/c1-2-3-14(20)18-6-8-19(9-7-18)15(21)12-10-11(16)4-5-13(12)17/h4-5,10H,2-3,6-9H2,1H3
InChIKeyKIDCYKQBCHVCEB-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317604
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337633
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
(5-bromo-2-fluorophenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one (CID 110800096) is 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is KIDCYKQBCHVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-2-3-14(20)18-6-8-19(9-7-18)15(21)12-10-11(16)4-5-13(12)17/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one?
1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 357.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).