ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

C12H13F3O4 — CID 102547754

IUPACethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1C(O)CC(C(F)(F)F)C2
InChIInChI=1S/C12H13F3O4/c1-2-18-11(17)7-5-19-9-4-6(12(13,14)15)3-8(16)10(7)9/h5-6,8,16H,2-4H2,1H3
InChIKeyMQVQWRSJUXDXNR-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.61
Rot. Bonds2

About ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 102547754) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID102547754
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Nameethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1C(O)CC(C(F)(F)F)C2
InChIInChI=1S/C12H13F3O4/c1-2-18-11(17)7-5-19-9-4-6(12(13,14)15)3-8(16)10(7)9/h5-6,8,16H,2-4H2,1H3
InChIKeyMQVQWRSJUXDXNR-UHFFFAOYSA-N
XLogP2.61
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-oxo-5,6-dihydrocyclopenta[b]furan-3-carboxylate
CID 43839823
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
ethyl 3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxylate
CID 154642728
ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate
CID 143659306
ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
CID 119054214
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
diethyl 2-ethoxyfuran-3,4-dicarboxylate
CID 12708714
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 4,4-dimethyl-5H-furo[3,2-e][1,2,3]benzothiadiazole-8-carboxylate
CID 175672825
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 3-hydroxy-2,3-dihydro-1H-indene-4-carboxylate
CID 23591011
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 102547754) is ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)c1coc2c1C(O)CC(C(F)(F)F)C2.
What is the InChIKey of ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is MQVQWRSJUXDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-2-18-11(17)7-5-19-9-4-6(12(13,14)15)3-8(16)10(7)9/h5-6,8,16H,2-4H2,1H3.
What are the key properties of ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102547754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).