(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid

C7H9F3N2O2 — CID 155718638

IUPAC(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid
SMILESCC/N=C/C(C(=O)O)=C(\N)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-2-12-3-4(6(13)14)5(11)7(8,9)10/h3H,2,11H2,1H3,(H,13,14)/b5-4+,12-3+
InChIKeyAUVSOUZJGDLVQE-NPFHFJLZSA-N
MW210.15 g/mol
LogP0.94
Rot. Bonds3

About (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid

(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid (PubChem CID 155718638) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid
PubChem CID155718638
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid
SMILESCC/N=C/C(C(=O)O)=C(\N)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-2-12-3-4(6(13)14)5(11)7(8,9)10/h3H,2,11H2,1H3,(H,13,14)/b5-4+,12-3+
InChIKeyAUVSOUZJGDLVQE-NPFHFJLZSA-N
XLogP0.94
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid (CID 155718638) is (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid is CC/N=C/C(C(=O)O)=C(\N)C(F)(F)F.
What is the InChIKey of (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is AUVSOUZJGDLVQE-NPFHFJLZSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-2-12-3-4(6(13)14)5(11)7(8,9)10/h3H,2,11H2,1H3,(H,13,14)/b5-4+,12-3+.
What are the key properties of (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid?
(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 210.15 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 155718638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).