methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate

C12H9F3O4 — CID 178077306

IUPACmethyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C12H9F3O4/c1-6-10(11(16)17-2)8-5-7(19-12(13,14)15)3-4-9(8)18-6/h3-5H,1-2H3
InChIKeyPCABNNKFBDJKOB-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.43
Rot. Bonds2

About methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate

methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate (PubChem CID 178077306) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
PubChem CID178077306
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Namemethyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C12H9F3O4/c1-6-10(11(16)17-2)8-5-7(19-12(13,14)15)3-4-9(8)18-6/h3-5H,1-2H3
InChIKeyPCABNNKFBDJKOB-UHFFFAOYSA-N
XLogP3.43
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate (CID 178077306) is methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate?
The InChIKey is PCABNNKFBDJKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4/c1-6-10(11(16)17-2)8-5-7(19-12(13,14)15)3-4-9(8)18-6/h3-5H,1-2H3.
What are the key properties of methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate has a molecular weight of 274.19 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 178077306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).