2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid

C8H8F3NO2S — CID 106784488

IUPAC2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(Cc1cnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C8H8F3NO2S/c1-4(6(13)14)2-5-3-12-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)
InChIKeyPWIRFRHEEPVBHR-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.43
Rot. Bonds3

About 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid

2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 106784488) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID106784488
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(Cc1cnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C8H8F3NO2S/c1-4(6(13)14)2-5-3-12-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)
InChIKeyPWIRFRHEEPVBHR-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid (CID 106784488) is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid is CC(Cc1cnc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is PWIRFRHEEPVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-4(6(13)14)2-5-3-12-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 239.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 106784488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).