1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone

C10H8BrFN2O — CID 22876661

IUPAC1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone
SMILESCC(=O)n1nc(CBr)c2ccc(F)cc21
InChIInChI=1S/C10H8BrFN2O/c1-6(15)14-10-4-7(12)2-3-8(10)9(5-11)13-14/h2-4H,5H2,1H3
InChIKeyPLLXQRZNFFMFCL-UHFFFAOYSA-N
MW271.09 g/mol
LogP2.73
Rot. Bonds1

About 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone

1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone (PubChem CID 22876661) has the molecular formula C10H8BrFN2O and a molecular weight of 271.09 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone
PubChem CID22876661
Molecular FormulaC10H8BrFN2O
Molecular Weight271.09 g/mol
Exact Mass269.98
IUPAC Name1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone
SMILESCC(=O)n1nc(CBr)c2ccc(F)cc21
InChIInChI=1S/C10H8BrFN2O/c1-6(15)14-10-4-7(12)2-3-8(10)9(5-11)13-14/h2-4H,5H2,1H3
InChIKeyPLLXQRZNFFMFCL-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone?
The IUPAC name of 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone (CID 22876661) is 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone is CC(=O)n1nc(CBr)c2ccc(F)cc21.
What is the InChIKey of 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone?
The InChIKey is PLLXQRZNFFMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O/c1-6(15)14-10-4-7(12)2-3-8(10)9(5-11)13-14/h2-4H,5H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone?
1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone has a molecular weight of 271.09 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-6-fluoroindazol-1-yl]ethanone is sourced from PubChem (CID 22876661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).