5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole

C13H11F4NO2S — CID 18700398

IUPAC5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole
SMILESCSc1nc(COCC(F)(F)F)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C13H11F4NO2S/c1-21-12-18-10(6-19-7-13(15,16)17)11(20-12)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
InChIKeyOIEPGSOQUCDSFV-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.28
Rot. Bonds5

About 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole

5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole (PubChem CID 18700398) has the molecular formula C13H11F4NO2S and a molecular weight of 321.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole
PubChem CID18700398
Molecular FormulaC13H11F4NO2S
Molecular Weight321.30 g/mol
Exact Mass321.04
IUPAC Name5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole
SMILESCSc1nc(COCC(F)(F)F)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C13H11F4NO2S/c1-21-12-18-10(6-19-7-13(15,16)17)11(20-12)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
InChIKeyOIEPGSOQUCDSFV-UHFFFAOYSA-N
XLogP4.28
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole (CID 18700398) is 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole is CSc1nc(COCC(F)(F)F)c(-c2ccc(F)cc2)o1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole?
The InChIKey is OIEPGSOQUCDSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO2S/c1-21-12-18-10(6-19-7-13(15,16)17)11(20-12)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole?
5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole has a molecular weight of 321.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methylsulfanyl-4-(2,2,2-trifluoroethoxymethyl)-1,3-oxazole is sourced from PubChem (CID 18700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).