methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate

C11H8F2O3 — CID 166532199

IUPACmethyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(F)cc(F)cc2c1C
InChIInChI=1S/C11H8F2O3/c1-5-7-3-6(12)4-8(13)10(7)16-9(5)11(14)15-2/h3-4H,1-2H3
InChIKeyJQRUTLJJIQYLDI-UHFFFAOYSA-N
MW226.18 g/mol
LogP2.81
Rot. Bonds1

About methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate

methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 166532199) has the molecular formula C11H8F2O3 and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID166532199
Molecular FormulaC11H8F2O3
Molecular Weight226.18 g/mol
Exact Mass226.04
IUPAC Namemethyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(F)cc(F)cc2c1C
InChIInChI=1S/C11H8F2O3/c1-5-7-3-6(12)4-8(13)10(7)16-9(5)11(14)15-2/h3-4H,1-2H3
InChIKeyJQRUTLJJIQYLDI-UHFFFAOYSA-N
XLogP2.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate (CID 166532199) is methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate is COC(=O)c1oc2c(F)cc(F)cc2c1C.
What is the InChIKey of methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is JQRUTLJJIQYLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O3/c1-5-7-3-6(12)4-8(13)10(7)16-9(5)11(14)15-2/h3-4H,1-2H3.
What are the key properties of methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate?
methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 226.18 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 166532199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).