6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid

C11H10F3NO4 — CID 54892986

IUPAC6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)4-15-10(9(17)18)5-19-8-3-6(16)1-2-7(8)10/h1-3,15-16H,4-5H2,(H,17,18)
InChIKeyFVNRHQLZROOTBS-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.22
Rot. Bonds3

About 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid

6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid (PubChem CID 54892986) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid
PubChem CID54892986
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)4-15-10(9(17)18)5-19-8-3-6(16)1-2-7(8)10/h1-3,15-16H,4-5H2,(H,17,18)
InChIKeyFVNRHQLZROOTBS-UHFFFAOYSA-N
XLogP1.22
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid (CID 54892986) is 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid is O=C(O)C1(NCC(F)(F)F)COc2cc(O)ccc21.
What is the InChIKey of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is FVNRHQLZROOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)4-15-10(9(17)18)5-19-8-3-6(16)1-2-7(8)10/h1-3,15-16H,4-5H2,(H,17,18).
What are the key properties of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid?
6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 277.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 54892986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).