ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate

C10H11ClF3NO2 — CID 173632285

IUPACethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
SMILESCCOC(=O)/C(=C/C)/C(=NC(=C)Cl)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2/c1-4-7(9(16)17-5-2)8(10(12,13)14)15-6(3)11/h4H,3,5H2,1-2H3/b7-4+,15-8?
InChIKeyJYZJDRJNWUDKIM-QBDRWNCESA-N
MW269.65 g/mol
LogP3.90
Rot. Bonds5

About ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate

ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate (PubChem CID 173632285) has the molecular formula C10H11ClF3NO2 and a molecular weight of 269.65 g/mol. Its IUPAC name is ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
PubChem CID173632285
Molecular FormulaC10H11ClF3NO2
Molecular Weight269.65 g/mol
Exact Mass269.04
IUPAC Nameethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
SMILESCCOC(=O)/C(=C/C)/C(=NC(=C)Cl)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2/c1-4-7(9(16)17-5-2)8(10(12,13)14)15-6(3)11/h4H,3,5H2,1-2H3/b7-4+,15-8?
InChIKeyJYZJDRJNWUDKIM-QBDRWNCESA-N
XLogP3.90
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity372

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate
CID 143235793
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 154551266
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
CID 143575655
ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 158846948
ethyl (E,4Z)-4-[(Z)-1-chlorobut-1-enyl]imino-2-methylpent-2-enoate
CID 178786357

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate (CID 173632285) is ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate is CCOC(=O)/C(=C/C)/C(=NC(=C)Cl)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The InChIKey is JYZJDRJNWUDKIM-QBDRWNCESA-N. The full InChI is InChI=1S/C10H11ClF3NO2/c1-4-7(9(16)17-5-2)8(10(12,13)14)15-6(3)11/h4H,3,5H2,1-2H3/b7-4+,15-8?.
What are the key properties of ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate has a molecular weight of 269.65 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate is sourced from PubChem (CID 173632285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).