2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid

C8H9F3N2O2S — CID 64990462

IUPAC2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCC(NCC(F)(F)F)(C(=O)O)c1nccs1
InChIInChI=1S/C8H9F3N2O2S/c1-7(6(14)15,5-12-2-3-16-5)13-4-8(9,10)11/h2-3,13H,4H2,1H3,(H,14,15)
InChIKeyFLQFONJBIJXHEC-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.59
Rot. Bonds4

About 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid

2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 64990462) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID64990462
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCC(NCC(F)(F)F)(C(=O)O)c1nccs1
InChIInChI=1S/C8H9F3N2O2S/c1-7(6(14)15,5-12-2-3-16-5)13-4-8(9,10)11/h2-3,13H,4H2,1H3,(H,14,15)
InChIKeyFLQFONJBIJXHEC-UHFFFAOYSA-N
XLogP1.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid (CID 64990462) is 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid is CC(NCC(F)(F)F)(C(=O)O)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is FLQFONJBIJXHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-7(6(14)15,5-12-2-3-16-5)13-4-8(9,10)11/h2-3,13H,4H2,1H3,(H,14,15).
What are the key properties of 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 254.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 64990462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).