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

C8H8F3NO2S — CID 106784487

IUPAC3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NO2S/c1-4(2-6(13)14)5-3-12-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)
InChIKeyXHXUIAMUURIVTJ-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.74
Rot. Bonds3

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

3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 106784487) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
PubChem CID106784487
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NO2S/c1-4(2-6(13)14)5-3-12-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)
InChIKeyXHXUIAMUURIVTJ-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid (CID 106784487) is 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid is CC(CC(=O)O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is XHXUIAMUURIVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-4(2-6(13)14)5-3-12-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 239.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 106784487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).