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

C6H5F3N2O2S — CID 67411813

IUPAC2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNCc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C6H5F3N2O2S/c7-6(8,9)4-3(5(12)13)14-2(1-10)11-4/h1,10H2,(H,12,13)
InChIKeyASJCJBLXCHWSLK-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.32
Rot. Bonds2

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

2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 67411813) has the molecular formula C6H5F3N2O2S and a molecular weight of 226.18 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID67411813
Molecular FormulaC6H5F3N2O2S
Molecular Weight226.18 g/mol
Exact Mass226.00
IUPAC Name2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNCc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C6H5F3N2O2S/c7-6(8,9)4-3(5(12)13)14-2(1-10)11-4/h1,10H2,(H,12,13)
InChIKeyASJCJBLXCHWSLK-UHFFFAOYSA-N
XLogP1.32
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 67411813) is 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is NCc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ASJCJBLXCHWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-3(5(12)13)14-2(1-10)11-4/h1,10H2,(H,12,13).
What are the key properties of 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 226.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67411813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).