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

C9H12F3NO2 — CID 143575655

IUPACethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
SMILESC/C=C(C(=O)OCC)\C(=N\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-4-6(8(14)15-5-2)7(13-3)9(10,11)12/h4H,5H2,1-3H3/b6-4+,13-7-
InChIKeyPBXJHUOOKIGKDE-VKIZFATHSA-N
MW223.19 g/mol
LogP2.13
Rot. Bonds3

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

ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate (PubChem CID 143575655) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
PubChem CID143575655
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Nameethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
SMILESC/C=C(C(=O)OCC)\C(=N\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-4-6(8(14)15-5-2)7(13-3)9(10,11)12/h4H,5H2,1-3H3/b6-4+,13-7-
InChIKeyPBXJHUOOKIGKDE-VKIZFATHSA-N
XLogP2.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
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 2-hydroxy-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxylate
CID 123966250
5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
CID 138551365
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 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 159032743
ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 160617457
ethyl 3-propan-2-yl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 161851457
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
ethyl (E)-2-[N-(1-chloroethenyl)-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
CID 173632285
ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
CID 123317322
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate (CID 143575655) is ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate is C/C=C(C(=O)OCC)\C(=N\C)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The InChIKey is PBXJHUOOKIGKDE-VKIZFATHSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-4-6(8(14)15-5-2)7(13-3)9(10,11)12/h4H,5H2,1-3H3/b6-4+,13-7-.
What are the key properties of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate has a molecular weight of 223.19 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate is sourced from PubChem (CID 143575655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).