3-amino-2,4,4-trifluorobut-2-enoic acid

C4H4F3NO2 — CID 173324803

IUPAC3-amino-2,4,4-trifluorobut-2-enoic acid
SMILESNC(=C(F)C(=O)O)C(F)F
InChIInChI=1S/C4H4F3NO2/c5-1(4(9)10)2(8)3(6)7/h3H,8H2,(H,9,10)
InChIKeyUBRHMFTVOYTZAS-UHFFFAOYSA-N
MW155.07 g/mol
LogP0.48
Rot. Bonds2

About 3-amino-2,4,4-trifluorobut-2-enoic acid

3-amino-2,4,4-trifluorobut-2-enoic acid (PubChem CID 173324803) has the molecular formula C4H4F3NO2 and a molecular weight of 155.07 g/mol. Its IUPAC name is 3-amino-2,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name3-amino-2,4,4-trifluorobut-2-enoic acid
PubChem CID173324803
Molecular FormulaC4H4F3NO2
Molecular Weight155.07 g/mol
Exact Mass155.02
IUPAC Name3-amino-2,4,4-trifluorobut-2-enoic acid
SMILESNC(=C(F)C(=O)O)C(F)F
InChIInChI=1S/C4H4F3NO2/c5-1(4(9)10)2(8)3(6)7/h3H,8H2,(H,9,10)
InChIKeyUBRHMFTVOYTZAS-UHFFFAOYSA-N
XLogP0.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.07
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-2,4,4-trifluorobut-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 3-amino-2,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 3-amino-2,4,4-trifluorobut-2-enoic acid (CID 173324803) is 3-amino-2,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 3-amino-2,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 3-amino-2,4,4-trifluorobut-2-enoic acid is NC(=C(F)C(=O)O)C(F)F.
What is the InChIKey of 3-amino-2,4,4-trifluorobut-2-enoic acid?
The InChIKey is UBRHMFTVOYTZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO2/c5-1(4(9)10)2(8)3(6)7/h3H,8H2,(H,9,10).
What are the key properties of 3-amino-2,4,4-trifluorobut-2-enoic acid?
3-amino-2,4,4-trifluorobut-2-enoic acid has a molecular weight of 155.07 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 173324803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).