4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid

C6H4F3NO2S — CID 19885536

IUPAC4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1CC(F)(F)F
InChIInChI=1S/C6H4F3NO2S/c7-6(8,9)1-3-4(5(11)12)13-2-10-3/h2H,1H2,(H,11,12)
InChIKeyYCJFCSKVNMBLCN-UHFFFAOYSA-N
MW211.16 g/mol
LogP1.95
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid

4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 19885536) has the molecular formula C6H4F3NO2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID19885536
Molecular FormulaC6H4F3NO2S
Molecular Weight211.16 g/mol
Exact Mass210.99
IUPAC Name4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1CC(F)(F)F
InChIInChI=1S/C6H4F3NO2S/c7-6(8,9)1-3-4(5(11)12)13-2-10-3/h2H,1H2,(H,11,12)
InChIKeyYCJFCSKVNMBLCN-UHFFFAOYSA-N
XLogP1.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (CID 19885536) is 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YCJFCSKVNMBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2S/c7-6(8,9)1-3-4(5(11)12)13-2-10-3/h2H,1H2,(H,11,12).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 211.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).