ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate

C13H14F3NO4 — CID 60998108

IUPACethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C13H14F3NO4/c1-2-20-11(19)12(17-6-13(14,15)16)7-21-10-5-8(18)3-4-9(10)12/h3-5,17-18H,2,6-7H2,1H3
InChIKeyCEADTKWNOHRDBH-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.69
Rot. Bonds4

About ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate

ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate (PubChem CID 60998108) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate
PubChem CID60998108
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Nameethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C13H14F3NO4/c1-2-20-11(19)12(17-6-13(14,15)16)7-21-10-5-8(18)3-4-9(10)12/h3-5,17-18H,2,6-7H2,1H3
InChIKeyCEADTKWNOHRDBH-UHFFFAOYSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate (CID 60998108) is ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)COc2cc(O)ccc21.
What is the InChIKey of ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
The InChIKey is CEADTKWNOHRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-2-20-11(19)12(17-6-13(14,15)16)7-21-10-5-8(18)3-4-9(10)12/h3-5,17-18H,2,6-7H2,1H3.
What are the key properties of ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate has a molecular weight of 305.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 60998108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).