2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C13H15F3N2O3 — CID 76905218

IUPAC2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC(=NO)c1ccccc1OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-2-10(18-20)9-5-3-4-6-11(9)21-7-12(19)17-8-13(14,15)16/h3-6,20H,2,7-8H2,1H3,(H,17,19)
InChIKeyBIIRLSDXWIYEFR-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 76905218) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID76905218
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC(=NO)c1ccccc1OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-2-10(18-20)9-5-3-4-6-11(9)21-7-12(19)17-8-13(14,15)16/h3-6,20H,2,7-8H2,1H3,(H,17,19)
InChIKeyBIIRLSDXWIYEFR-UHFFFAOYSA-N
XLogP2.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 76905218) is 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is CCC(=NO)c1ccccc1OCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BIIRLSDXWIYEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-10(18-20)9-5-3-4-6-11(9)21-7-12(19)17-8-13(14,15)16/h3-6,20H,2,7-8H2,1H3,(H,17,19).
What are the key properties of 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 304.27 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 76905218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).