ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate

C13H13F3N2O2 — CID 169213573

IUPACethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
SMILESCCOC(=O)C(=C/N)/C(=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)10(8-17)11(13(14,15)16)18-9-6-4-3-5-7-9/h3-8H,2,17H2,1H3/b10-8+,18-11-
InChIKeyQOJFOXKYWQOHJR-AETDBNQDSA-N
MW286.25 g/mol
LogP2.73
Rot. Bonds4

About ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate

ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate (PubChem CID 169213573) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
PubChem CID169213573
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
SMILESCCOC(=O)C(=C/N)/C(=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)10(8-17)11(13(14,15)16)18-9-6-4-3-5-7-9/h3-8H,2,17H2,1H3/b10-8+,18-11-
InChIKeyQOJFOXKYWQOHJR-AETDBNQDSA-N
XLogP2.73
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
CID 15273554
ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
CID 174139191
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate
CID 176547425
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
CID 169213537
ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
CID 98115152
ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
CID 174139166
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 2-phenyliminobutanoate
CID 158237119
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate?
The IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate (CID 169213573) is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate.
What is the SMILES notation for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate?
The canonical SMILES for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate is CCOC(=O)C(=C/N)/C(=N/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate?
The InChIKey is QOJFOXKYWQOHJR-AETDBNQDSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-20-12(19)10(8-17)11(13(14,15)16)18-9-6-4-3-5-7-9/h3-8H,2,17H2,1H3/b10-8+,18-11-.
What are the key properties of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate?
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate has a molecular weight of 286.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate is sourced from PubChem (CID 169213573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).