4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 88538730

IUPAC4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(N)C=CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-5(7)3-4-6(8)9;3-2(4,5)1(6)7/h3-5H,2,7H2,1H3,(H,8,9);(H,6,7)
InChIKeyPFIXMVZKXHFVGE-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.00
Rot. Bonds3

About 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid

4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 88538730) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID88538730
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(N)C=CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-5(7)3-4-6(8)9;3-2(4,5)1(6)7/h3-5H,2,7H2,1H3,(H,8,9);(H,6,7)
InChIKeyPFIXMVZKXHFVGE-UHFFFAOYSA-N
XLogP1.00
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-aminohex-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 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid (CID 88538730) is 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid is CCC(N)C=CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PFIXMVZKXHFVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-2-5(7)3-4-6(8)9;3-2(4,5)1(6)7/h3-5H,2,7H2,1H3,(H,8,9);(H,6,7).
What are the key properties of 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88538730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).