2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid

C8H11F4NO2 — CID 106294419

IUPAC2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
SMILESCC(=CCNCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C8H11F4NO2/c1-5(6(14)15)2-3-13-4-8(11,12)7(9)10/h2,7,13H,3-4H2,1H3,(H,14,15)
InChIKeyBFYTVMOCNSXZIH-UHFFFAOYSA-N
MW229.17 g/mol
LogP1.51
Rot. Bonds6

About 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid

2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid (PubChem CID 106294419) has the molecular formula C8H11F4NO2 and a molecular weight of 229.17 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
PubChem CID106294419
Molecular FormulaC8H11F4NO2
Molecular Weight229.17 g/mol
Exact Mass229.07
IUPAC Name2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
SMILESCC(=CCNCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C8H11F4NO2/c1-5(6(14)15)2-3-13-4-8(11,12)7(9)10/h2,7,13H,3-4H2,1H3,(H,14,15)
InChIKeyBFYTVMOCNSXZIH-UHFFFAOYSA-N
XLogP1.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)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 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid (CID 106294419) is 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid is CC(=CCNCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
The InChIKey is BFYTVMOCNSXZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NO2/c1-5(6(14)15)2-3-13-4-8(11,12)7(9)10/h2,7,13H,3-4H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid has a molecular weight of 229.17 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid is sourced from PubChem (CID 106294419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).