benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C12H8F3NO2S — CID 170548737

IUPACbenzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1scnc1C(F)(F)F
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)10-9(19-7-16-10)11(17)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyQUOFRXDESVXAHZ-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.52
Rot. Bonds3

About benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 170548737) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID170548737
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Namebenzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1scnc1C(F)(F)F
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)10-9(19-7-16-10)11(17)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyQUOFRXDESVXAHZ-UHFFFAOYSA-N
XLogP3.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
CID 135150553
benzyl 3-phenylthiophene-2-carboxylate
CID 175107738
benzyl benzoate
CID 2345
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
benzyl 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 151760481
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
N-(2-thiophen-3-ylethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 122152494
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 170548737) is benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is O=C(OCc1ccccc1)c1scnc1C(F)(F)F.
What is the InChIKey of benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is QUOFRXDESVXAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c13-12(14,15)10-9(19-7-16-10)11(17)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 287.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170548737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).