6-bromo-7-fluoro-3H-2-benzofuran-1-one

C8H4BrFO2 — CID 130120800

IUPAC6-bromo-7-fluoro-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(Br)c(F)c21
InChIInChI=1S/C8H4BrFO2/c9-5-2-1-4-3-12-8(11)6(4)7(5)10/h1-2H,3H2
InChIKeyVVSWDLKBMDUXNC-UHFFFAOYSA-N
MW231.02 g/mol
LogP2.26
Rot. Bonds

About 6-bromo-7-fluoro-3H-2-benzofuran-1-one

6-bromo-7-fluoro-3H-2-benzofuran-1-one (PubChem CID 130120800) has the molecular formula C8H4BrFO2 and a molecular weight of 231.02 g/mol. Its IUPAC name is 6-bromo-7-fluoro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-3H-2-benzofuran-1-one
PubChem CID130120800
Molecular FormulaC8H4BrFO2
Molecular Weight231.02 g/mol
Exact Mass229.94
IUPAC Name6-bromo-7-fluoro-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(Br)c(F)c21
InChIInChI=1S/C8H4BrFO2/c9-5-2-1-4-3-12-8(11)6(4)7(5)10/h1-2H,3H2
InChIKeyVVSWDLKBMDUXNC-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-3H-2-benzofuran-1-one?
The IUPAC name of 6-bromo-7-fluoro-3H-2-benzofuran-1-one (CID 130120800) is 6-bromo-7-fluoro-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-bromo-7-fluoro-3H-2-benzofuran-1-one?
The canonical SMILES for 6-bromo-7-fluoro-3H-2-benzofuran-1-one is O=C1OCc2ccc(Br)c(F)c21.
What is the InChIKey of 6-bromo-7-fluoro-3H-2-benzofuran-1-one?
The InChIKey is VVSWDLKBMDUXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFO2/c9-5-2-1-4-3-12-8(11)6(4)7(5)10/h1-2H,3H2.
What are the key properties of 6-bromo-7-fluoro-3H-2-benzofuran-1-one?
6-bromo-7-fluoro-3H-2-benzofuran-1-one has a molecular weight of 231.02 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130120800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).