ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate

C11H16F3NO2 — CID 172593050

IUPACethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(CC)CC)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-4-7(5-2)8(10(16)17-6-3)9(15)11(12,13)14/h15H,4-6H2,1-3H3/b15-9-
InChIKeyANKZIIHYQKUWAI-DHDCSXOGSA-N
MW251.25 g/mol
LogP3.25
Rot. Bonds5

About ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate

ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate (PubChem CID 172593050) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
PubChem CID172593050
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nameethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(CC)CC)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-4-7(5-2)8(10(16)17-6-3)9(15)11(12,13)14/h15H,4-6H2,1-3H3/b15-9-
InChIKeyANKZIIHYQKUWAI-DHDCSXOGSA-N
XLogP3.25
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367
ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
CID 177007000
methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 171703353
methyl (E)-3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 135451154
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 2-methoxybut-2-enoate
CID 141457807
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethyl 2-imino-3-sulfanylpropanoate
CID 23182282
ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135957281
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 3-fluoro-2-iminopentanoate
CID 175270794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate?
The IUPAC name of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate (CID 172593050) is ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate.
What is the SMILES notation for ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate?
The canonical SMILES for ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate is [H]/N=C(/C(C(=O)OCC)=C(CC)CC)C(F)(F)F.
What is the InChIKey of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate?
The InChIKey is ANKZIIHYQKUWAI-DHDCSXOGSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-4-7(5-2)8(10(16)17-6-3)9(15)11(12,13)14/h15H,4-6H2,1-3H3/b15-9-.
What are the key properties of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate?
ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate has a molecular weight of 251.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate is sourced from PubChem (CID 172593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).