2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole

C18H13F4NO3S — CID 86923014

IUPAC2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole
SMILESO=S(=O)(Cc1coc(-c2ccc(F)cc2)n1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F4NO3S/c19-14-7-5-12(6-8-14)17-23-15(9-26-17)11-27(24,25)10-13-3-1-2-4-16(13)18(20,21)22/h1-9H,10-11H2
InChIKeyFSKWVPYSIKVOCX-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.61
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole

2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole (PubChem CID 86923014) has the molecular formula C18H13F4NO3S and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole
PubChem CID86923014
Molecular FormulaC18H13F4NO3S
Molecular Weight399.37 g/mol
Exact Mass399.06
IUPAC Name2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole
SMILESO=S(=O)(Cc1coc(-c2ccc(F)cc2)n1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F4NO3S/c19-14-7-5-12(6-8-14)17-23-15(9-26-17)11-27(24,25)10-13-3-1-2-4-16(13)18(20,21)22/h1-9H,10-11H2
InChIKeyFSKWVPYSIKVOCX-UHFFFAOYSA-N
XLogP4.61
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole (CID 86923014) is 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole is O=S(=O)(Cc1coc(-c2ccc(F)cc2)n1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole?
The InChIKey is FSKWVPYSIKVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO3S/c19-14-7-5-12(6-8-14)17-23-15(9-26-17)11-27(24,25)10-13-3-1-2-4-16(13)18(20,21)22/h1-9H,10-11H2.
What are the key properties of 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole?
2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole has a molecular weight of 399.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole is sourced from PubChem (CID 86923014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).