2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

C10H14F5NO3S — CID 90594298

IUPAC2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C10H14F5NO3S/c1-6(2)5-20(18,19)7-3-16(4-7)8(17)9(11,12)10(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyYMRLZIXKNMHYKI-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.47
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (PubChem CID 90594298) has the molecular formula C10H14F5NO3S and a molecular weight of 323.28 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
PubChem CID90594298
Molecular FormulaC10H14F5NO3S
Molecular Weight323.28 g/mol
Exact Mass323.06
IUPAC Name2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C10H14F5NO3S/c1-6(2)5-20(18,19)7-3-16(4-7)8(17)9(11,12)10(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyYMRLZIXKNMHYKI-UHFFFAOYSA-N
XLogP1.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (CID 90594298) is 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)C1CN(C(=O)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The InChIKey is YMRLZIXKNMHYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3S/c1-6(2)5-20(18,19)7-3-16(4-7)8(17)9(11,12)10(13,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one has a molecular weight of 323.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 90594298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).