3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole

C11H11F2NO3S — CID 22597337

IUPAC3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CC(S(=O)(=O)Cc2c(F)cccc2F)=NO1
InChIInChI=1S/C11H11F2NO3S/c1-7-5-11(14-17-7)18(15,16)6-8-9(12)3-2-4-10(8)13/h2-4,7H,5-6H2,1H3
InChIKeyNDKMIZUJNVZHNR-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.00
Rot. Bonds2

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

3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 22597337) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole
PubChem CID22597337
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CC(S(=O)(=O)Cc2c(F)cccc2F)=NO1
InChIInChI=1S/C11H11F2NO3S/c1-7-5-11(14-17-7)18(15,16)6-8-9(12)3-2-4-10(8)13/h2-4,7H,5-6H2,1H3
InChIKeyNDKMIZUJNVZHNR-UHFFFAOYSA-N
XLogP2.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.00
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-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole (CID 22597337) is 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole is CC1CC(S(=O)(=O)Cc2c(F)cccc2F)=NO1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is NDKMIZUJNVZHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-7-5-11(14-17-7)18(15,16)6-8-9(12)3-2-4-10(8)13/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole?
3-[(2,6-difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 275.28 g/mol, XLogP of 2.00, 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-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 22597337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).