2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H15F3N2O2S — CID 82227478

IUPAC2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H15F3N2O2S/c1-3-4-5-16(2)6-7-15-9(11(12,13)14)8(19-7)10(17)18/h3-6H2,1-2H3,(H,17,18)
InChIKeyAJLSGPCCYRSNPV-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.09
Rot. Bonds6

About 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227478) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227478
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H15F3N2O2S/c1-3-4-5-16(2)6-7-15-9(11(12,13)14)8(19-7)10(17)18/h3-6H2,1-2H3,(H,17,18)
InChIKeyAJLSGPCCYRSNPV-UHFFFAOYSA-N
XLogP3.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 82227478) is 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCCCN(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AJLSGPCCYRSNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-3-4-5-16(2)6-7-15-9(11(12,13)14)8(19-7)10(17)18/h3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).