3-bromo-2-fluoro-2,3-dihydropyran-6-one

C5H4BrFO2 — CID 23271079

IUPAC3-bromo-2-fluoro-2,3-dihydropyran-6-one
SMILESO=C1C=CC(Br)C(F)O1
InChIInChI=1S/C5H4BrFO2/c6-3-1-2-4(8)9-5(3)7/h1-3,5H
InChIKeyMLYFHNSKQBTGQX-UHFFFAOYSA-N
MW194.99 g/mol
LogP1.16
Rot. Bonds

About 3-bromo-2-fluoro-2,3-dihydropyran-6-one

3-bromo-2-fluoro-2,3-dihydropyran-6-one (PubChem CID 23271079) has the molecular formula C5H4BrFO2 and a molecular weight of 194.99 g/mol. Its IUPAC name is 3-bromo-2-fluoro-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-bromo-2-fluoro-2,3-dihydropyran-6-one
PubChem CID23271079
Molecular FormulaC5H4BrFO2
Molecular Weight194.99 g/mol
Exact Mass193.94
IUPAC Name3-bromo-2-fluoro-2,3-dihydropyran-6-one
SMILESO=C1C=CC(Br)C(F)O1
InChIInChI=1S/C5H4BrFO2/c6-3-1-2-4(8)9-5(3)7/h1-3,5H
InChIKeyMLYFHNSKQBTGQX-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.99
LogP ≤ 51.16
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-bromo-2-fluoro-2,3-dihydropyran-6-one?
The IUPAC name of 3-bromo-2-fluoro-2,3-dihydropyran-6-one (CID 23271079) is 3-bromo-2-fluoro-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-bromo-2-fluoro-2,3-dihydropyran-6-one?
The canonical SMILES for 3-bromo-2-fluoro-2,3-dihydropyran-6-one is O=C1C=CC(Br)C(F)O1.
What is the InChIKey of 3-bromo-2-fluoro-2,3-dihydropyran-6-one?
The InChIKey is MLYFHNSKQBTGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrFO2/c6-3-1-2-4(8)9-5(3)7/h1-3,5H.
What are the key properties of 3-bromo-2-fluoro-2,3-dihydropyran-6-one?
3-bromo-2-fluoro-2,3-dihydropyran-6-one has a molecular weight of 194.99 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-2,3-dihydropyran-6-one is sourced from PubChem (CID 23271079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).