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

C14H12F3NO4 — CID 76686680

IUPAC[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)ON=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H12F3NO4/c1-9(2)13(20)21-8-11(19)22-18-12(14(15,16)17)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyCMIRRTVLWAQSMK-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.62
Rot. Bonds5

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

[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate (PubChem CID 76686680) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate
PubChem CID76686680
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)ON=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H12F3NO4/c1-9(2)13(20)21-8-11(19)22-18-12(14(15,16)17)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyCMIRRTVLWAQSMK-UHFFFAOYSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.62
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-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate
CID 58070606
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
[(E)-1-phenylethylideneamino] 2-methylprop-2-enoate
CID 14745058
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 172921349
[2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 170058298
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino]oxyacetamide
CID 71321698
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate (CID 76686680) is [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)ON=C(c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate?
The InChIKey is CMIRRTVLWAQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-9(2)13(20)21-8-11(19)22-18-12(14(15,16)17)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3.
What are the key properties of [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate?
[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate has a molecular weight of 315.25 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 76686680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).