(E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid

C6H8F3NO4 — CID 89487987

IUPAC(E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESNC/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7NO2.C2HF3O2/c5-3-1-2-4(6)7;3-2(4,5)1(6)7/h1-2H,3,5H2,(H,6,7);(H,6,7)/b2-1+;
InChIKeyBGUISKLZGASSRF-TYYBGVCCSA-N
MW215.13 g/mol
LogP0.22
Rot. Bonds2

About (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 89487987) has the molecular formula C6H8F3NO4 and a molecular weight of 215.13 g/mol. Its IUPAC name is (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID89487987
Molecular FormulaC6H8F3NO4
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Name(E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESNC/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7NO2.C2HF3O2/c5-3-1-2-4(6)7;3-2(4,5)1(6)7/h1-2H,3,5H2,(H,6,7);(H,6,7)/b2-1+;
InChIKeyBGUISKLZGASSRF-TYYBGVCCSA-N
XLogP0.22
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic 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)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid (CID 89487987) is (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid is NC/C=C/C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BGUISKLZGASSRF-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H7NO2.C2HF3O2/c5-3-1-2-4(6)7;3-2(4,5)1(6)7/h1-2H,3,5H2,(H,6,7);(H,6,7)/b2-1+;.
What are the key properties of (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 215.13 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-aminobut-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89487987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).