ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate

C12H9F3O3 — CID 166609325

IUPACethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(F)(F)F)coc2c1
InChIInChI=1S/C12H9F3O3/c1-2-17-11(16)7-3-4-8-9(12(13,14)15)6-18-10(8)5-7/h3-6H,2H2,1H3
InChIKeyRMZHNTMEVQXXHZ-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.63
Rot. Bonds2

About ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate

ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate (PubChem CID 166609325) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
PubChem CID166609325
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Nameethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(F)(F)F)coc2c1
InChIInChI=1S/C12H9F3O3/c1-2-17-11(16)7-3-4-8-9(12(13,14)15)6-18-10(8)5-7/h3-6H,2H2,1H3
InChIKeyRMZHNTMEVQXXHZ-UHFFFAOYSA-N
XLogP3.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
6-propan-2-yloxy-3-(trifluoromethyl)-1-benzofuran
CID 166609371
lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate
CID 159835780
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
CID 141445399
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
CID 73427439
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate (CID 166609325) is ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate is CCOC(=O)c1ccc2c(C(F)(F)F)coc2c1.
What is the InChIKey of ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate?
The InChIKey is RMZHNTMEVQXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-2-17-11(16)7-3-4-8-9(12(13,14)15)6-18-10(8)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate?
ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate has a molecular weight of 258.19 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate is sourced from PubChem (CID 166609325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).