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

C11H9F3N2O2 — CID 54892915

IUPAC6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile
SMILESN#CC1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)5-16-10(4-15)6-18-9-3-7(17)1-2-8(9)10/h1-3,16-17H,5-6H2
InChIKeyVEPSKDYKTYQGAZ-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.66
Rot. Bonds2

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

6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile (PubChem CID 54892915) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile
PubChem CID54892915
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile
SMILESN#CC1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)5-16-10(4-15)6-18-9-3-7(17)1-2-8(9)10/h1-3,16-17H,5-6H2
InChIKeyVEPSKDYKTYQGAZ-UHFFFAOYSA-N
XLogP1.66
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.66
H-Bond Donors ≤ 52
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-carbonitrile?
The IUPAC name of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile (CID 54892915) is 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile?
The canonical SMILES for 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile is N#CC1(NCC(F)(F)F)COc2cc(O)ccc21.
What is the InChIKey of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile?
The InChIKey is VEPSKDYKTYQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)5-16-10(4-15)6-18-9-3-7(17)1-2-8(9)10/h1-3,16-17H,5-6H2.
What are the key properties of 6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile?
6-hydroxy-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-3-carbonitrile has a molecular weight of 258.20 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 54892915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).