[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate

C12H8F3NO2S — CID 97035708

IUPAC[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate
SMILESO=C(OCc1nc(C(F)(F)F)cs1)c1ccccc1
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)9-7-19-10(16-9)6-18-11(17)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyMIGOPHROQRPFSQ-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.52
Rot. Bonds3

About [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate

[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate (PubChem CID 97035708) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate
PubChem CID97035708
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate
SMILESO=C(OCc1nc(C(F)(F)F)cs1)c1ccccc1
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)9-7-19-10(16-9)6-18-11(17)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyMIGOPHROQRPFSQ-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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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate?
The IUPAC name of [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate (CID 97035708) is [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate.
What is the SMILES notation for [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate?
The canonical SMILES for [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate is O=C(OCc1nc(C(F)(F)F)cs1)c1ccccc1.
What is the InChIKey of [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate?
The InChIKey is MIGOPHROQRPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c13-12(14,15)9-7-19-10(16-9)6-18-11(17)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate?
[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate 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 [4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl benzoate is sourced from PubChem (CID 97035708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).