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

C9H10F3NO2S — CID 106784489

IUPAC2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCC(C(=O)O)C(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-4(5(2)7(14)15)6-3-13-8(16-6)9(10,11)12/h3-5H,1-2H3,(H,14,15)
InChIKeyKRMXGTDRXNZMKQ-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.99
Rot. Bonds3

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

2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 106784489) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
PubChem CID106784489
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCC(C(=O)O)C(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-4(5(2)7(14)15)6-3-13-8(16-6)9(10,11)12/h3-5H,1-2H3,(H,14,15)
InChIKeyKRMXGTDRXNZMKQ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
CID 106784127
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethylhydrazine
CID 106786712
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butane-1,2-diol
CID 106782928
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
N,2-dimethyl-3-methylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 114222091
N-ethyl-2,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106785855
[2-(trifluoromethyl)-1,3-thiazol-5-yl]-(2,4,5-trimethyloxolan-3-yl)methanol
CID 106786585
2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783287
N-ethyl-2,2-difluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106785042
N,2,2-trimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 106783067
2-butan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanol
CID 106782771
3-methylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-ol
CID 106782108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid (CID 106784489) is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid is CC(C(=O)O)C(C)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is KRMXGTDRXNZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-4(5(2)7(14)15)6-3-13-8(16-6)9(10,11)12/h3-5H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid?
2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 253.24 g/mol, XLogP of 2.99, 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]butanoic acid is sourced from PubChem (CID 106784489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).