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

C8H11F4NO2 — CID 106294414

IUPAC3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(F)(F)C(F)F
InChIInChI=1S/C8H11F4NO2/c1-5(2-6(14)15)3-13-4-8(11,12)7(9)10/h2,7,13H,3-4H2,1H3,(H,14,15)
InChIKeyPZPPPZNQNGIUMI-UHFFFAOYSA-N
MW229.17 g/mol
LogP1.51
Rot. Bonds6

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

3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid (PubChem CID 106294414) has the molecular formula C8H11F4NO2 and a molecular weight of 229.17 g/mol. Its IUPAC name is 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
PubChem CID106294414
Molecular FormulaC8H11F4NO2
Molecular Weight229.17 g/mol
Exact Mass229.07
IUPAC Name3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(F)(F)C(F)F
InChIInChI=1S/C8H11F4NO2/c1-5(2-6(14)15)3-13-4-8(11,12)7(9)10/h2,7,13H,3-4H2,1H3,(H,14,15)
InChIKeyPZPPPZNQNGIUMI-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid (CID 106294414) is 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid is CC(=CC(=O)O)CNCC(F)(F)C(F)F.
What is the InChIKey of 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
The InChIKey is PZPPPZNQNGIUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NO2/c1-5(2-6(14)15)3-13-4-8(11,12)7(9)10/h2,7,13H,3-4H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid?
3-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 3-methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid is sourced from PubChem (CID 106294414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).