5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol

C12H9F6NO2S — CID 155744096

IUPAC5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(CSC(F)(F)F)cc2)=NO1
InChIInChI=1S/C12H9F6NO2S/c13-11(14,15)10(20)5-9(19-21-10)8-3-1-7(2-4-8)6-22-12(16,17)18/h1-4,20H,5-6H2
InChIKeyONZOIRCUKBEDMU-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.81
Rot. Bonds3

About 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol

5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol (PubChem CID 155744096) has the molecular formula C12H9F6NO2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol
PubChem CID155744096
Molecular FormulaC12H9F6NO2S
Molecular Weight345.26 g/mol
Exact Mass345.03
IUPAC Name5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(CSC(F)(F)F)cc2)=NO1
InChIInChI=1S/C12H9F6NO2S/c13-11(14,15)10(20)5-9(19-21-10)8-3-1-7(2-4-8)6-22-12(16,17)18/h1-4,20H,5-6H2
InChIKeyONZOIRCUKBEDMU-UHFFFAOYSA-N
XLogP3.81
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol (CID 155744096) is 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(CSC(F)(F)F)cc2)=NO1.
What is the InChIKey of 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol?
The InChIKey is ONZOIRCUKBEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO2S/c13-11(14,15)10(20)5-9(19-21-10)8-3-1-7(2-4-8)6-22-12(16,17)18/h1-4,20H,5-6H2.
What are the key properties of 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol?
5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol has a molecular weight of 345.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155744096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).