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

C13H10F7NO2S — CID 151084983

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCc1cc(F)c(C2=NOC(O)(C(F)(F)F)C2)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F7NO2S/c1-6-2-8(14)7(3-10(6)24-5-12(15,16)17)9-4-11(22,23-21-9)13(18,19)20/h2-3,22H,4-5H2,1H3
InChIKeyMKXMOFXWDFDNAY-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.16
Rot. Bonds3

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

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 151084983) has the molecular formula C13H10F7NO2S and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID151084983
Molecular FormulaC13H10F7NO2S
Molecular Weight377.28 g/mol
Exact Mass377.03
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCc1cc(F)c(C2=NOC(O)(C(F)(F)F)C2)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F7NO2S/c1-6-2-8(14)7(3-10(6)24-5-12(15,16)17)9-4-11(22,23-21-9)13(18,19)20/h2-3,22H,4-5H2,1H3
InChIKeyMKXMOFXWDFDNAY-UHFFFAOYSA-N
XLogP4.16
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol with MolForge

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Related Compounds

4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 140126456
3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412761
3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413173
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413199
3-[4-(4-methylthiophen-2-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413237
3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413317
3-(4-thiophen-2-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413871
3-(4-thiophen-3-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413892
5-(trifluoromethyl)-3-[4-(trifluoromethylsulfanylmethyl)phenyl]-4H-1,2-oxazol-5-ol
CID 155744096
3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744119
3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 175443091

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 151084983) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is Cc1cc(F)c(C2=NOC(O)(C(F)(F)F)C2)cc1SCC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is MKXMOFXWDFDNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO2S/c1-6-2-8(14)7(3-10(6)24-5-12(15,16)17)9-4-11(22,23-21-9)13(18,19)20/h2-3,22H,4-5H2,1H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 377.28 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 151084983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).