5-bromo-6-fluoro-1-benzofuran-3-one

C8H4BrFO2 — CID 79020240

IUPAC5-bromo-6-fluoro-1-benzofuran-3-one
SMILESO=C1COc2cc(F)c(Br)cc21
InChIInChI=1S/C8H4BrFO2/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-2H,3H2
InChIKeyDMQWPYUQSULBST-UHFFFAOYSA-N
MW231.02 g/mol
LogP2.16
Rot. Bonds

About 5-bromo-6-fluoro-1-benzofuran-3-one

5-bromo-6-fluoro-1-benzofuran-3-one (PubChem CID 79020240) has the molecular formula C8H4BrFO2 and a molecular weight of 231.02 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-benzofuran-3-one.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-benzofuran-3-one
PubChem CID79020240
Molecular FormulaC8H4BrFO2
Molecular Weight231.02 g/mol
Exact Mass229.94
IUPAC Name5-bromo-6-fluoro-1-benzofuran-3-one
SMILESO=C1COc2cc(F)c(Br)cc21
InChIInChI=1S/C8H4BrFO2/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-2H,3H2
InChIKeyDMQWPYUQSULBST-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-benzofuran-3-one?
The IUPAC name of 5-bromo-6-fluoro-1-benzofuran-3-one (CID 79020240) is 5-bromo-6-fluoro-1-benzofuran-3-one.
What is the SMILES notation for 5-bromo-6-fluoro-1-benzofuran-3-one?
The canonical SMILES for 5-bromo-6-fluoro-1-benzofuran-3-one is O=C1COc2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-benzofuran-3-one?
The InChIKey is DMQWPYUQSULBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFO2/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-2H,3H2.
What are the key properties of 5-bromo-6-fluoro-1-benzofuran-3-one?
5-bromo-6-fluoro-1-benzofuran-3-one has a molecular weight of 231.02 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-benzofuran-3-one is sourced from PubChem (CID 79020240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).