4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole

C18H14F3NOS — CID 134066741

IUPAC4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
SMILESFC(F)(F)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C18H14F3NOS/c19-18(20,21)11-12-24-17-22-15(13-7-3-1-4-8-13)16(23-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyCNSBLBGBFXCZGT-UHFFFAOYSA-N
MW349.38 g/mol
LogP6.05
Rot. Bonds5

About 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole

4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole (PubChem CID 134066741) has the molecular formula C18H14F3NOS and a molecular weight of 349.38 g/mol. Its IUPAC name is 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
PubChem CID134066741
Molecular FormulaC18H14F3NOS
Molecular Weight349.38 g/mol
Exact Mass349.07
IUPAC Name4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
SMILESFC(F)(F)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C18H14F3NOS/c19-18(20,21)11-12-24-17-22-15(13-7-3-1-4-8-13)16(23-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyCNSBLBGBFXCZGT-UHFFFAOYSA-N
XLogP6.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole?
The IUPAC name of 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole (CID 134066741) is 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole?
The canonical SMILES for 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole is FC(F)(F)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole?
The InChIKey is CNSBLBGBFXCZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NOS/c19-18(20,21)11-12-24-17-22-15(13-7-3-1-4-8-13)16(23-17)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole?
4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole has a molecular weight of 349.38 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 134066741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).