4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid

C7H6F3NO2S — CID 82534713

IUPAC4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid
SMILESO=C(O)CC(c1nccs1)C(F)(F)F
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)4(3-5(12)13)6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13)
InChIKeyIFHYMQRKMLCDLL-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.26
Rot. Bonds3

About 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid

4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 82534713) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid
PubChem CID82534713
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Name4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid
SMILESO=C(O)CC(c1nccs1)C(F)(F)F
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)4(3-5(12)13)6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13)
InChIKeyIFHYMQRKMLCDLL-UHFFFAOYSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-Thiazol-2-yl)propanoic acid
CID 2760609
2-Thiazoleacetic acid
CID 21220663
Cyclopropanecarboxylic acid, 1-(2-thiazolyl)-
CID 67256098
2-(1,3-Thiazol-2-yl)propanoic acid
CID 19883554
Fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate
CID 174918907
4,4,4-Trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid
CID 63099832
Ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
CID 64990870
2,2-Difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoic acid
CID 64990931
2-Fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoic acid
CID 79366067
2-Fluoro-3-(1,3-thiazol-2-yl)propanoic acid
CID 79823854
Ethyl 2,2-difluoro-3-(thiazol-2-yl)propanoate
CID 79824077
2-Amino-3,3,3-trifluoro-2-(1,3-thiazol-2-ylmethyl)propanoic acid
CID 79824080

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid (CID 82534713) is 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid is O=C(O)CC(c1nccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is IFHYMQRKMLCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c8-7(9,10)4(3-5(12)13)6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid?
4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 225.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 82534713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).