3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

C12H13F2NO3S — CID 11571391

IUPAC3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)Cc2c(F)cccc2F)=NO1
InChIInChI=1S/C12H13F2NO3S/c1-12(2)6-11(15-18-12)19(16,17)7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeySSKITKGUKZNTBU-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.39
Rot. Bonds2

About 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 11571391) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID11571391
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)Cc2c(F)cccc2F)=NO1
InChIInChI=1S/C12H13F2NO3S/c1-12(2)6-11(15-18-12)19(16,17)7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeySSKITKGUKZNTBU-UHFFFAOYSA-N
XLogP2.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 11571391) is 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)(=O)Cc2c(F)cccc2F)=NO1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is SSKITKGUKZNTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-12(2)6-11(15-18-12)19(16,17)7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 289.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 11571391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).