3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one

C5H3Br2FO2 — CID 23271082

IUPAC3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one
SMILESO=C1OC(F)C(Br)C=C1Br
InChIInChI=1S/C5H3Br2FO2/c6-2-1-3(7)5(9)10-4(2)8/h1-2,4H
InChIKeyKERSPIJKNBZREM-UHFFFAOYSA-N
MW273.88 g/mol
LogP1.88
Rot. Bonds

About 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one

3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one (PubChem CID 23271082) has the molecular formula C5H3Br2FO2 and a molecular weight of 273.88 g/mol. Its IUPAC name is 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one
PubChem CID23271082
Molecular FormulaC5H3Br2FO2
Molecular Weight273.88 g/mol
Exact Mass271.85
IUPAC Name3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one
SMILESO=C1OC(F)C(Br)C=C1Br
InChIInChI=1S/C5H3Br2FO2/c6-2-1-3(7)5(9)10-4(2)8/h1-2,4H
InChIKeyKERSPIJKNBZREM-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.88
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one?
The IUPAC name of 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one (CID 23271082) is 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one.
What is the SMILES notation for 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one?
The canonical SMILES for 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one is O=C1OC(F)C(Br)C=C1Br.
What is the InChIKey of 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one?
The InChIKey is KERSPIJKNBZREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Br2FO2/c6-2-1-3(7)5(9)10-4(2)8/h1-2,4H.
What are the key properties of 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one?
3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one has a molecular weight of 273.88 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-fluoro-2,3-dihydropyran-6-one is sourced from PubChem (CID 23271082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).