4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C10H13F3N2O2S — CID 55010774

IUPAC4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCN(Cc1csc(C(=O)O)n1)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-2-3-15(6-10(11,12)13)4-7-5-18-8(14-7)9(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyXYGWGNSIQFXEFN-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.62
Rot. Bonds6

About 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 55010774) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID55010774
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCN(Cc1csc(C(=O)O)n1)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-2-3-15(6-10(11,12)13)4-7-5-18-8(14-7)9(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyXYGWGNSIQFXEFN-UHFFFAOYSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 55010774) is 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CCCN(Cc1csc(C(=O)O)n1)CC(F)(F)F.
What is the InChIKey of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is XYGWGNSIQFXEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-2-3-15(6-10(11,12)13)4-7-5-18-8(14-7)9(16)17/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 55010774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).