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

C9H10F3NO2S — CID 106784485

IUPAC3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-8(2,3-6(14)15)5-4-13-7(16-5)9(10,11)12/h4H,3H2,1-2H3,(H,14,15)
InChIKeyODQXPGRBGGOIKY-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.91
Rot. Bonds3

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

3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 106784485) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
PubChem CID106784485
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-8(2,3-6(14)15)5-4-13-7(16-5)9(10,11)12/h4H,3H2,1-2H3,(H,14,15)
InChIKeyODQXPGRBGGOIKY-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid (CID 106784485) is 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is ODQXPGRBGGOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-8(2,3-6(14)15)5-4-13-7(16-5)9(10,11)12/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 253.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 106784485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).