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

C12H11F3N2O4 — CID 76985208

IUPAC2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1ccc2c(c1)OCC2=NO)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-16-11(18)5-20-7-1-2-8-9(17-19)4-21-10(8)3-7/h1-3,19H,4-6H2,(H,16,18)
InChIKeyXUXZFVZCVXJVNI-UHFFFAOYSA-N
MW304.22 g/mol
LogP1.31
Rot. Bonds4

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

2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 76985208) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID76985208
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1ccc2c(c1)OCC2=NO)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-16-11(18)5-20-7-1-2-8-9(17-19)4-21-10(8)3-7/h1-3,19H,4-6H2,(H,16,18)
InChIKeyXUXZFVZCVXJVNI-UHFFFAOYSA-N
XLogP1.31
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[(4E)-4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide
CID 72945963
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydrochromen-7-yl]oxy]acetamide
CID 140667162
2-[5-fluoro-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-propylacetamide
CID 55147844
2-[5-fluoro-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-propan-2-ylacetamide
CID 55147846
2-[2-(hydroxymethyl)-5-methoxyphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492486
2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 63096450
2-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 63096892
2-[5-fluoro-2-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-propylacetamide
CID 76209597
2-[5-fluoro-2-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-propan-2-ylacetamide
CID 76209599
2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 76905218
2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 76905219
2-[2-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 76905220

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 76985208) is 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide is O=C(COc1ccc2c(c1)OCC2=NO)NCC(F)(F)F.
What is the InChIKey of 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XUXZFVZCVXJVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)6-16-11(18)5-20-7-1-2-8-9(17-19)4-21-10(8)3-7/h1-3,19H,4-6H2,(H,16,18).
What are the key properties of 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 304.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyimino-1-benzofuran-6-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 76985208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).