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

C13H10F7NO2S — CID 175443091

IUPAC3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCc1cc(F)c(C2=NOC(O)(C(F)(F)F)C2)cc1SC(F)C(F)F
InChIInChI=1S/C13H10F7NO2S/c1-5-2-7(14)6(3-9(5)24-11(17)10(15)16)8-4-12(22,23-21-8)13(18,19)20/h2-3,10-11,22H,4H2,1H3
InChIKeyKQWOUFBQUUKSKL-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.16
Rot. Bonds4

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

3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 175443091) has the molecular formula C13H10F7NO2S and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID175443091
Molecular FormulaC13H10F7NO2S
Molecular Weight377.28 g/mol
Exact Mass377.03
IUPAC Name3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCc1cc(F)c(C2=NOC(O)(C(F)(F)F)C2)cc1SC(F)C(F)F
InChIInChI=1S/C13H10F7NO2S/c1-5-2-7(14)6(3-9(5)24-11(17)10(15)16)8-4-12(22,23-21-8)13(18,19)20/h2-3,10-11,22H,4H2,1H3
InChIKeyKQWOUFBQUUKSKL-UHFFFAOYSA-N
XLogP4.16
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 175443091) is 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is Cc1cc(F)c(C2=NOC(O)(C(F)(F)F)C2)cc1SC(F)C(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is KQWOUFBQUUKSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO2S/c1-5-2-7(14)6(3-9(5)24-11(17)10(15)16)8-4-12(22,23-21-8)13(18,19)20/h2-3,10-11,22H,4H2,1H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 377.28 g/mol, XLogP of 4.16, 4 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-(1,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 175443091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).