2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone

C9H14F3NO3S — CID 90594266

IUPAC2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-6(2)5-17(15,16)7-3-13(4-7)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyUCEIJBVRCTWRJX-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.83
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone (PubChem CID 90594266) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
PubChem CID90594266
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-6(2)5-17(15,16)7-3-13(4-7)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyUCEIJBVRCTWRJX-UHFFFAOYSA-N
XLogP0.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone (CID 90594266) is 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone is CC(C)CS(=O)(=O)C1CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The InChIKey is UCEIJBVRCTWRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-6(2)5-17(15,16)7-3-13(4-7)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone has a molecular weight of 273.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 90594266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).