3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid

C12H11F3O3 — CID 135311406

IUPAC3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid
SMILESCCC1(C(=O)O)COc2c(C(F)(F)F)cccc21
InChIInChI=1S/C12H11F3O3/c1-2-11(10(16)17)6-18-9-7(11)4-3-5-8(9)12(13,14)15/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyOGRQYGLAMZKFHO-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.83
Rot. Bonds2

About 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid

3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid (PubChem CID 135311406) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid
PubChem CID135311406
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid
SMILESCCC1(C(=O)O)COc2c(C(F)(F)F)cccc21
InChIInChI=1S/C12H11F3O3/c1-2-11(10(16)17)6-18-9-7(11)4-3-5-8(9)12(13,14)15/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyOGRQYGLAMZKFHO-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
CID 115048578
2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
CID 117193365
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
7-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 83397186
2-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylic acid
CID 117193393
3,3-diethyl-7-(trifluoromethyl)-1,2-dihydroindole
CID 106701959
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 121004266
3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene
CID 115047991
3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169951
(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid
CID 59680952
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 18788368

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid (CID 135311406) is 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid is CCC1(C(=O)O)COc2c(C(F)(F)F)cccc21.
What is the InChIKey of 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is OGRQYGLAMZKFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-11(10(16)17)6-18-9-7(11)4-3-5-8(9)12(13,14)15/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid?
3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 260.21 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 135311406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).