2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide

C12H12F3NO4 — CID 63096450

IUPAC2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1ccc2c(c1)OCC2O)NCC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)6-16-11(18)5-19-7-1-2-8-9(17)4-20-10(8)3-7/h1-3,9,17H,4-6H2,(H,16,18)
InChIKeyHDUNUFMIYPWDPY-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.17
Rot. Bonds4

About 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 63096450) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID63096450
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1ccc2c(c1)OCC2O)NCC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)6-16-11(18)5-19-7-1-2-8-9(17)4-20-10(8)3-7/h1-3,9,17H,4-6H2,(H,16,18)
InChIKeyHDUNUFMIYPWDPY-UHFFFAOYSA-N
XLogP1.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 63096450) is 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide is O=C(COc1ccc2c(c1)OCC2O)NCC(F)(F)F.
What is the InChIKey of 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HDUNUFMIYPWDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)6-16-11(18)5-19-7-1-2-8-9(17)4-20-10(8)3-7/h1-3,9,17H,4-6H2,(H,16,18).
What are the key properties of 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 291.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 63096450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).