2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid

C14H16BrFN2O3 — CID 62317604

IUPAC2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFN2O3/c1-9(14(20)21)17-4-6-18(7-5-17)13(19)11-8-10(15)2-3-12(11)16/h2-3,8-9H,4-7H2,1H3,(H,20,21)
InChIKeyUKYVVAQLEHTZPZ-UHFFFAOYSA-N
MW359.20 g/mol
LogP1.82
Rot. Bonds3

About 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid

2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 62317604) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
PubChem CID62317604
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFN2O3/c1-9(14(20)21)17-4-6-18(7-5-17)13(19)11-8-10(15)2-3-12(11)16/h2-3,8-9H,4-7H2,1H3,(H,20,21)
InChIKeyUKYVVAQLEHTZPZ-UHFFFAOYSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
2-[4-(2-fluoro-5-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 62516519
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 51299634
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337633
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317244
1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 110800096
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
(5-bromo-2-fluorophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid (CID 62317604) is 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is UKYVVAQLEHTZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c1-9(14(20)21)17-4-6-18(7-5-17)13(19)11-8-10(15)2-3-12(11)16/h2-3,8-9H,4-7H2,1H3,(H,20,21).
What are the key properties of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid?
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 359.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62317604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).