1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one

C8H13F2NO2 — CID 127000255

IUPAC1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)C(F)(F)C(=O)N1CCC1
InChIInChI=1S/C8H13F2NO2/c1-7(2,13)8(9,10)6(12)11-4-3-5-11/h13H,3-5H2,1-2H3
InChIKeyIRGRWCUPQFWYHL-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.62
Rot. Bonds2

About 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one

1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one (PubChem CID 127000255) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one
PubChem CID127000255
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)C(F)(F)C(=O)N1CCC1
InChIInChI=1S/C8H13F2NO2/c1-7(2,13)8(9,10)6(12)11-4-3-5-11/h13H,3-5H2,1-2H3
InChIKeyIRGRWCUPQFWYHL-UHFFFAOYSA-N
XLogP0.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one (CID 127000255) is 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one is CC(C)(O)C(F)(F)C(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one?
The InChIKey is IRGRWCUPQFWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-7(2,13)8(9,10)6(12)11-4-3-5-11/h13H,3-5H2,1-2H3.
What are the key properties of 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one?
1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one has a molecular weight of 193.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2,2-difluoro-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 127000255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).