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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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).