ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

C8H10F3NO2 — CID 154551266

IUPACethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(C(=C\C)/C(=O)OCC)\C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h3,12H,4H2,1-2H3/b5-3+,12-6-
InChIKeyKFYJYJHDSQEACP-HWRREHFZSA-N
MW209.17 g/mol
LogP2.08
Rot. Bonds3

About ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (PubChem CID 154551266) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
PubChem CID154551266
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Nameethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(C(=C\C)/C(=O)OCC)\C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h3,12H,4H2,1-2H3/b5-3+,12-6-
InChIKeyKFYJYJHDSQEACP-HWRREHFZSA-N
XLogP2.08
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 52.08
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

1,5-Diethyl (2E)-4-diazo-3-(trifluoromethyl)-2-pentenedioate
CID 135432205
methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
CID 123197368
ethyl (2E)-2-acetyl-3-amino-4,4,4-trifluorobut-2-enoate
CID 135400355
Ethyl 2-acetyl-3-amino-4,4,4-trifluoro-2-butenoate
CID 135462738
Ethyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 135991315
Ethyl 3-amino-2-propionyl-4,4,4-trifluorocrotonate
CID 136393650
Ethyl 2-butyryl-3-amino-4,4,4-trifluoro-2-butenoate
CID 136393651
5-O-ethyl 1-O-methyl (Z)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
CID 137376959
5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
CID 138551365
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
Ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane
CID 172593049
ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate
CID 172953135

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (CID 154551266) is ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is [H]/N=C(C(=C\C)/C(=O)OCC)\C(F)(F)F.
What is the InChIKey of ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The InChIKey is KFYJYJHDSQEACP-HWRREHFZSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h3,12H,4H2,1-2H3/b5-3+,12-6-.
What are the key properties of ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate has a molecular weight of 209.17 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is sourced from PubChem (CID 154551266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).