3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one

C11H9F3O3 — CID 4210657

IUPAC3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCc1ccc2c(c1C)OC(=O)C2(O)C(F)(F)F
InChIInChI=1S/C11H9F3O3/c1-5-3-4-7-8(6(5)2)17-9(15)10(7,16)11(12,13)14/h3-4,16H,1-2H3
InChIKeyGNOADRMNYBTFGG-UHFFFAOYSA-N
MW246.18 g/mol
LogP1.97
Rot. Bonds

About 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one

3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 4210657) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID4210657
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCc1ccc2c(c1C)OC(=O)C2(O)C(F)(F)F
InChIInChI=1S/C11H9F3O3/c1-5-3-4-7-8(6(5)2)17-9(15)10(7,16)11(12,13)14/h3-4,16H,1-2H3
InChIKeyGNOADRMNYBTFGG-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one (CID 4210657) is 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one is Cc1ccc2c(c1C)OC(=O)C2(O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is GNOADRMNYBTFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-5-3-4-7-8(6(5)2)17-9(15)10(7,16)11(12,13)14/h3-4,16H,1-2H3.
What are the key properties of 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one?
3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 246.18 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 4210657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).