[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate

C13H10F3NO4 — CID 58070606

IUPAC[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)O/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-2-10(18)20-8-11(19)21-17-12(13(14,15)16)9-6-4-3-5-7-9/h2-7H,1,8H2/b17-12+
InChIKeyUVZYCHUXALDIHX-SFQUDFHCSA-N
MW301.22 g/mol
LogP2.23
Rot. Bonds5

About [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate

[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate (PubChem CID 58070606) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate
PubChem CID58070606
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)O/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-2-10(18)20-8-11(19)21-17-12(13(14,15)16)9-6-4-3-5-7-9/h2-7H,1,8H2/b17-12+
InChIKeyUVZYCHUXALDIHX-SFQUDFHCSA-N
XLogP2.23
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate
CID 76686680
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 172921349
1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate
CID 101033414
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
2-[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino]oxyacetamide
CID 71321698
N-(1,3-dioxolan-2-ylmethoxy)-2,2,2-trifluoro-1-phenylethanimine
CID 54051290
(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
CID 87795705
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate
CID 177277233
[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
CID 88575289
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate?
The IUPAC name of [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate (CID 58070606) is [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate is C=CC(=O)OCC(=O)O/N=C(\c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate?
The InChIKey is UVZYCHUXALDIHX-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-10(18)20-8-11(19)21-17-12(13(14,15)16)9-6-4-3-5-7-9/h2-7H,1,8H2/b17-12+.
What are the key properties of [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate?
[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate has a molecular weight of 301.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate is sourced from PubChem (CID 58070606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).