2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C12H13F3N2O3 — CID 76905219

IUPAC2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=NO)c1ccc(OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O3/c1-8(17-19)9-2-4-10(5-3-9)20-6-11(18)16-7-12(13,14)15/h2-5,19H,6-7H2,1H3,(H,16,18)
InChIKeyBKIDTCLKNZDIGI-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.94
Rot. Bonds5

About 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 76905219) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID76905219
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=NO)c1ccc(OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O3/c1-8(17-19)9-2-4-10(5-3-9)20-6-11(18)16-7-12(13,14)15/h2-5,19H,6-7H2,1H3,(H,16,18)
InChIKeyBKIDTCLKNZDIGI-UHFFFAOYSA-N
XLogP1.94
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.94
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-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 76905219) is 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is CC(=NO)c1ccc(OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BKIDTCLKNZDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-8(17-19)9-2-4-10(5-3-9)20-6-11(18)16-7-12(13,14)15/h2-5,19H,6-7H2,1H3,(H,16,18).
What are the key properties of 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 290.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 76905219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).