ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate

C9H12F3NO2 — CID 153192263

IUPACethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-4-15-8(14)7(6(3)13)5(2)9(10,11)12/h13H,4H2,1-3H3/b7-5-,13-6+
InChIKeyWIGULVREKKSGNF-IILXRZLBSA-N
MW223.19 g/mol
LogP2.47
Rot. Bonds3

About ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate

ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate (PubChem CID 153192263) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
PubChem CID153192263
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Nameethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-4-15-8(14)7(6(3)13)5(2)9(10,11)12/h13H,4H2,1-3H3/b7-5-,13-6+
InChIKeyWIGULVREKKSGNF-IILXRZLBSA-N
XLogP2.47
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.47
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 (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135957281
ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
CID 172593050
ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
CID 177007000
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367
ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
CID 155009615
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropent-2-enoate
CID 139673733
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
CID 159689459
CID 159689459
ethyl 2-imino-3-sulfanylpropanoate
CID 23182282
bromomethane;ethane;ethyl 2-iminopropanoate;toluene
CID 142411253

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate (CID 153192263) is ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate is [H]/N=C(C)/C(C(=O)OCC)=C(\C)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate?
The InChIKey is WIGULVREKKSGNF-IILXRZLBSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-4-15-8(14)7(6(3)13)5(2)9(10,11)12/h13H,4H2,1-3H3/b7-5-,13-6+.
What are the key properties of ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate?
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate has a molecular weight of 223.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate is sourced from PubChem (CID 153192263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).