ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate

C12H9F3O3 — CID 90154398

IUPACethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C12H9F3O3/c1-2-17-11(16)10-5-7-3-4-8(12(13,14)15)6-9(7)18-10/h3-6H,2H2,1H3
InChIKeyBAVFQKDEVYMLGB-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.63
Rot. Bonds2

About ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate

ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate (PubChem CID 90154398) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
PubChem CID90154398
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Nameethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C12H9F3O3/c1-2-17-11(16)10-5-7-3-4-8(12(13,14)15)6-9(7)18-10/h3-6H,2H2,1H3
InChIKeyBAVFQKDEVYMLGB-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 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
CID 169244684
ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
CID 68814100
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate
CID 14568419
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 6-fluoro-5-methoxy-1-benzofuran-2-carboxylate
CID 134180527
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
ethyl 4-(aminomethyl)-5-(trifluoromethyl)furan-2-carboxylate
CID 133061146
ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170872080

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate (CID 90154398) is ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BAVFQKDEVYMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-2-17-11(16)10-5-7-3-4-8(12(13,14)15)6-9(7)18-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate?
ethyl 6-(trifluoromethyl)-1-benzofuran-2-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 6-(trifluoromethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 90154398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).