(6-bromo-5-fluoro-2-pyridinyl)methyl acetate

C8H7BrFNO2 — CID 86690466

IUPAC(6-bromo-5-fluoro-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1ccc(F)c(Br)n1
InChIInChI=1S/C8H7BrFNO2/c1-5(12)13-4-6-2-3-7(10)8(9)11-6/h2-3H,4H2,1H3
InChIKeyUZBWWRPTTWLBTC-UHFFFAOYSA-N
MW248.05 g/mol
LogP2.05
Rot. Bonds2

About (6-bromo-5-fluoro-2-pyridinyl)methyl acetate

(6-bromo-5-fluoro-2-pyridinyl)methyl acetate (PubChem CID 86690466) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is (6-bromo-5-fluoro-2-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(6-bromo-5-fluoro-2-pyridinyl)methyl acetate
PubChem CID86690466
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Name(6-bromo-5-fluoro-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1ccc(F)c(Br)n1
InChIInChI=1S/C8H7BrFNO2/c1-5(12)13-4-6-2-3-7(10)8(9)11-6/h2-3H,4H2,1H3
InChIKeyUZBWWRPTTWLBTC-UHFFFAOYSA-N
XLogP2.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 52.05
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 (6-bromo-5-fluoro-2-pyridinyl)methyl acetate?
The IUPAC name of (6-bromo-5-fluoro-2-pyridinyl)methyl acetate (CID 86690466) is (6-bromo-5-fluoro-2-pyridinyl)methyl acetate.
What is the SMILES notation for (6-bromo-5-fluoro-2-pyridinyl)methyl acetate?
The canonical SMILES for (6-bromo-5-fluoro-2-pyridinyl)methyl acetate is CC(=O)OCc1ccc(F)c(Br)n1.
What is the InChIKey of (6-bromo-5-fluoro-2-pyridinyl)methyl acetate?
The InChIKey is UZBWWRPTTWLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-5(12)13-4-6-2-3-7(10)8(9)11-6/h2-3H,4H2,1H3.
What are the key properties of (6-bromo-5-fluoro-2-pyridinyl)methyl acetate?
(6-bromo-5-fluoro-2-pyridinyl)methyl acetate has a molecular weight of 248.05 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5-fluoro-2-pyridinyl)methyl acetate is sourced from PubChem (CID 86690466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).