ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate

C5H6F3NO3 — CID 46222834

IUPACethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
SMILESCCOC(=O)/C(=N\O)C(F)(F)F
InChIInChI=1S/C5H6F3NO3/c1-2-12-4(10)3(9-11)5(6,7)8/h11H,2H2,1H3/b9-3+
InChIKeyWFQNJACLNVYAIK-YCRREMRBSA-N
MW185.10 g/mol
LogP0.94
Rot. Bonds2

About ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate

ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate (PubChem CID 46222834) has the molecular formula C5H6F3NO3 and a molecular weight of 185.10 g/mol. Its IUPAC name is ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
PubChem CID46222834
Molecular FormulaC5H6F3NO3
Molecular Weight185.10 g/mol
Exact Mass185.03
IUPAC Nameethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
SMILESCCOC(=O)/C(=N\O)C(F)(F)F
InChIInChI=1S/C5H6F3NO3/c1-2-12-4(10)3(9-11)5(6,7)8/h11H,2H2,1H3/b9-3+
InChIKeyWFQNJACLNVYAIK-YCRREMRBSA-N
XLogP0.94
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 50.94
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate
CID 177343423
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
CID 15273554
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
ethyl 2-hydroxyiminopropanoate
CID 6399798
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135528440
ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
CID 174139191

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate?
The IUPAC name of ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate (CID 46222834) is ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate.
What is the SMILES notation for ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate?
The canonical SMILES for ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate is CCOC(=O)/C(=N\O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate?
The InChIKey is WFQNJACLNVYAIK-YCRREMRBSA-N. The full InChI is InChI=1S/C5H6F3NO3/c1-2-12-4(10)3(9-11)5(6,7)8/h11H,2H2,1H3/b9-3+.
What are the key properties of ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate?
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate has a molecular weight of 185.10 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate is sourced from PubChem (CID 46222834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).