1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

C10H17F2NO3S — CID 136548828

IUPAC1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CC(CC(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C10H17F2NO3S/c1-10(2,17(3,15)16)9(14)13-5-7(6-13)4-8(11)12/h7-8H,4-6H2,1-3H3
InChIKeyDENIITZZADBJIW-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.92
Rot. Bonds4

About 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 136548828) has the molecular formula C10H17F2NO3S and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID136548828
Molecular FormulaC10H17F2NO3S
Molecular Weight269.31 g/mol
Exact Mass269.09
IUPAC Name1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CC(CC(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C10H17F2NO3S/c1-10(2,17(3,15)16)9(14)13-5-7(6-13)4-8(11)12/h7-8H,4-6H2,1-3H3
InChIKeyDENIITZZADBJIW-UHFFFAOYSA-N
XLogP0.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (CID 136548828) is 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is CC(C)(C(=O)N1CC(CC(F)F)C1)S(C)(=O)=O.
What is the InChIKey of 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is DENIITZZADBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3S/c1-10(2,17(3,15)16)9(14)13-5-7(6-13)4-8(11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 269.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 136548828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).