ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate

C7H9F3N2O2 — CID 89323196

IUPACethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\N)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h3,11H,2,12H2,1H3/b5-4+,11-3+
InChIKeyFAKSHAPHJRLCTR-SOZMTEBASA-N
MW210.16 g/mol
LogP0.97
Rot. Bonds3

About ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate

ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate (PubChem CID 89323196) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.16 g/mol. Its IUPAC name is ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
PubChem CID89323196
Molecular FormulaC7H9F3N2O2
Molecular Weight210.16 g/mol
Exact Mass210.06
IUPAC Nameethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\N)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h3,11H,2,12H2,1H3/b5-4+,11-3+
InChIKeyFAKSHAPHJRLCTR-SOZMTEBASA-N
XLogP0.97
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
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-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate
CID 143575663
ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
CID 177007000
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate
CID 169172568
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
CID 11344684
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
CID 169172822
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 2-methoxybut-2-enoate
CID 141457807
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
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)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate?
The IUPAC name of ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate (CID 89323196) is ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate is [H]/N=C/C(C(=O)OCC)=C(\N)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate?
The InChIKey is FAKSHAPHJRLCTR-SOZMTEBASA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h3,11H,2,12H2,1H3/b5-4+,11-3+.
What are the key properties of ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate?
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate has a molecular weight of 210.16 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate is sourced from PubChem (CID 89323196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).