(E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid

C9H6F8N2O2 — CID 89010634

IUPAC(E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid
SMILESC=C(/N=C/C(C(=O)O)=C(\N)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F8N2O2/c1-3(7(10,11)9(15,16)17)19-2-4(6(20)21)5(18)8(12,13)14/h2H,1,18H2,(H,20,21)/b5-4+,19-2+
InChIKeyLCEQBTWPLLPTHJ-HPLYADSNSA-N
MW326.14 g/mol
LogP2.63
Rot. Bonds4

About (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid

(E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid (PubChem CID 89010634) has the molecular formula C9H6F8N2O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid
PubChem CID89010634
Molecular FormulaC9H6F8N2O2
Molecular Weight326.14 g/mol
Exact Mass326.03
IUPAC Name(E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid
SMILESC=C(/N=C/C(C(=O)O)=C(\N)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F8N2O2/c1-3(7(10,11)9(15,16)17)19-2-4(6(20)21)5(18)8(12,13)14/h2H,1,18H2,(H,20,21)/b5-4+,19-2+
InChIKeyLCEQBTWPLLPTHJ-HPLYADSNSA-N
XLogP2.63
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.63
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid?
The IUPAC name of (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid (CID 89010634) is (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid?
The canonical SMILES for (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid is C=C(/N=C/C(C(=O)O)=C(\N)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid?
The InChIKey is LCEQBTWPLLPTHJ-HPLYADSNSA-N. The full InChI is InChI=1S/C9H6F8N2O2/c1-3(7(10,11)9(15,16)17)19-2-4(6(20)21)5(18)8(12,13)14/h2H,1,18H2,(H,20,21)/b5-4+,19-2+.
What are the key properties of (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid?
(E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid has a molecular weight of 326.14 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4,4,4-trifluoro-2-(3,3,4,4,4-pentafluorobut-1-en-2-yliminomethyl)but-2-enoic acid is sourced from PubChem (CID 89010634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).