5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole

C19H13F6NOS — CID 175443109

IUPAC5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole
SMILESCc1cc(F)c(-c2cc(C(F)(F)c3ccccc3)on2)cc1SC(F)C(F)F
InChIInChI=1S/C19H13F6NOS/c1-10-7-13(20)12(8-15(10)28-18(23)17(21)22)14-9-16(27-26-14)19(24,25)11-5-3-2-4-6-11/h2-9,17-18H,1H3
InChIKeyGLTSWDBEKZVDEC-UHFFFAOYSA-N
MW417.37 g/mol
LogP6.58
Rot. Bonds6

About 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole

5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole (PubChem CID 175443109) has the molecular formula C19H13F6NOS and a molecular weight of 417.37 g/mol. Its IUPAC name is 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole
PubChem CID175443109
Molecular FormulaC19H13F6NOS
Molecular Weight417.37 g/mol
Exact Mass417.06
IUPAC Name5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole
SMILESCc1cc(F)c(-c2cc(C(F)(F)c3ccccc3)on2)cc1SC(F)C(F)F
InChIInChI=1S/C19H13F6NOS/c1-10-7-13(20)12(8-15(10)28-18(23)17(21)22)14-9-16(27-26-14)19(24,25)11-5-3-2-4-6-11/h2-9,17-18H,1H3
InChIKeyGLTSWDBEKZVDEC-UHFFFAOYSA-N
XLogP6.58
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole (CID 175443109) is 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole is Cc1cc(F)c(-c2cc(C(F)(F)c3ccccc3)on2)cc1SC(F)C(F)F.
What is the InChIKey of 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole?
The InChIKey is GLTSWDBEKZVDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NOS/c1-10-7-13(20)12(8-15(10)28-18(23)17(21)22)14-9-16(27-26-14)19(24,25)11-5-3-2-4-6-11/h2-9,17-18H,1H3.
What are the key properties of 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole?
5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole has a molecular weight of 417.37 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 175443109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).