4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C9H11F3N2O2S — CID 55010870

IUPAC4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCN(Cc1csc(C(=O)O)n1)CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-2-14(5-9(10,11)12)3-6-4-17-7(13-6)8(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyWSNOGVOOLFMIQP-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.23
Rot. Bonds5

About 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 55010870) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID55010870
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCN(Cc1csc(C(=O)O)n1)CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-2-14(5-9(10,11)12)3-6-4-17-7(13-6)8(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyWSNOGVOOLFMIQP-UHFFFAOYSA-N
XLogP2.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 55010870) is 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CCN(Cc1csc(C(=O)O)n1)CC(F)(F)F.
What is the InChIKey of 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WSNOGVOOLFMIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-14(5-9(10,11)12)3-6-4-17-7(13-6)8(15)16/h4H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 55010870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).