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

C12H12F3NO4 — CID 60998717

IUPACmethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C12H12F3NO4/c1-19-10(18)11(16-5-12(13,14)15)6-20-9-4-7(17)2-3-8(9)11/h2-4,16-17H,5-6H2,1H3
InChIKeyNMFPALWIEXIGFB-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.30
Rot. Bonds3

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

methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate (PubChem CID 60998717) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate
PubChem CID60998717
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C12H12F3NO4/c1-19-10(18)11(16-5-12(13,14)15)6-20-9-4-7(17)2-3-8(9)11/h2-4,16-17H,5-6H2,1H3
InChIKeyNMFPALWIEXIGFB-UHFFFAOYSA-N
XLogP1.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate (CID 60998717) is methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate is COC(=O)C1(NCC(F)(F)F)COc2cc(O)ccc21.
What is the InChIKey of methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
The InChIKey is NMFPALWIEXIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-19-10(18)11(16-5-12(13,14)15)6-20-9-4-7(17)2-3-8(9)11/h2-4,16-17H,5-6H2,1H3.
What are the key properties of methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate?
methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate has a molecular weight of 291.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 60998717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).