5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one

C9H4BrF3O2 — CID 67515875

IUPAC5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(Br)c(C(F)(F)F)cc21
InChIInChI=1S/C9H4BrF3O2/c10-7-1-4-3-15-8(14)5(4)2-6(7)9(11,12)13/h1-2H,3H2
InChIKeyCYDLFAYTWYNZKI-UHFFFAOYSA-N
MW281.03 g/mol
LogP3.14
Rot. Bonds

About 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one

5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one (PubChem CID 67515875) has the molecular formula C9H4BrF3O2 and a molecular weight of 281.03 g/mol. Its IUPAC name is 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one
PubChem CID67515875
Molecular FormulaC9H4BrF3O2
Molecular Weight281.03 g/mol
Exact Mass279.93
IUPAC Name5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(Br)c(C(F)(F)F)cc21
InChIInChI=1S/C9H4BrF3O2/c10-7-1-4-3-15-8(14)5(4)2-6(7)9(11,12)13/h1-2H,3H2
InChIKeyCYDLFAYTWYNZKI-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.03
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one (CID 67515875) is 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one is O=C1OCc2cc(Br)c(C(F)(F)F)cc21.
What is the InChIKey of 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one?
The InChIKey is CYDLFAYTWYNZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3O2/c10-7-1-4-3-15-8(14)5(4)2-6(7)9(11,12)13/h1-2H,3H2.
What are the key properties of 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one?
5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one has a molecular weight of 281.03 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(trifluoromethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 67515875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).