2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C12H8F3NO3S — CID 117187055

IUPAC2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-3-1-2-4-9(7)19-5-10-16-8(6-20-10)11(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyVNAFHJRPVDERJP-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.44
Rot. Bonds4

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

2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 117187055) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID117187055
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-3-1-2-4-9(7)19-5-10-16-8(6-20-10)11(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyVNAFHJRPVDERJP-UHFFFAOYSA-N
XLogP3.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372798
2-[(3-hydroxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187072
[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]methanamine;hydrochloride
CID 159339368
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803
2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187087
2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
CID 46106194
2-[[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102559952
1-methyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxylic acid
CID 117217154
2-(aminomethyl)-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119741467
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
2-[(2-bromophenoxy)methyl]-N-oxo-1,3-thiazole-4-carboxamide
CID 89049303
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 117187055) is 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VNAFHJRPVDERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)7-3-1-2-4-9(7)19-5-10-16-8(6-20-10)11(17)18/h1-4,6H,5H2,(H,17,18).
What are the key properties of 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117187055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).