1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone

C11H13BrFN3O — CID 176679305

IUPAC1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Br)c(F)n2)CC1
InChIInChI=1S/C11H13BrFN3O/c1-8(17)15-4-6-16(7-5-15)10-3-2-9(12)11(13)14-10/h2-3H,4-7H2,1H3
InChIKeyGGRFXRHFBUYMTF-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.65
Rot. Bonds1

About 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone

1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 176679305) has the molecular formula C11H13BrFN3O and a molecular weight of 302.15 g/mol. Its IUPAC name is 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID176679305
Molecular FormulaC11H13BrFN3O
Molecular Weight302.15 g/mol
Exact Mass301.02
IUPAC Name1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Br)c(F)n2)CC1
InChIInChI=1S/C11H13BrFN3O/c1-8(17)15-4-6-16(7-5-15)10-3-2-9(12)11(13)14-10/h2-3H,4-7H2,1H3
InChIKeyGGRFXRHFBUYMTF-UHFFFAOYSA-N
XLogP1.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone (CID 176679305) is 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Br)c(F)n2)CC1.
What is the InChIKey of 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is GGRFXRHFBUYMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O/c1-8(17)15-4-6-16(7-5-15)10-3-2-9(12)11(13)14-10/h2-3H,4-7H2,1H3.
What are the key properties of 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 302.15 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 176679305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).