1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one

C9H15F2NO3S — CID 131909577

IUPAC1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO3S/c1-16(14,15)7-2-8(13)12-5-3-9(10,11)4-6-12/h2-7H2,1H3
InChIKeyXJBZDOLWTDYNOZ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.68
Rot. Bonds3

About 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one

1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one (PubChem CID 131909577) has the molecular formula C9H15F2NO3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one
PubChem CID131909577
Molecular FormulaC9H15F2NO3S
Molecular Weight255.29 g/mol
Exact Mass255.07
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO3S/c1-16(14,15)7-2-8(13)12-5-3-9(10,11)4-6-12/h2-7H2,1H3
InChIKeyXJBZDOLWTDYNOZ-UHFFFAOYSA-N
XLogP0.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-fluoropropan-1-one
CID 118531086
3-Fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one
CID 138642930
1-(4,4-Difluoropiperidin-1-yl)-2-methylsulfanylpropan-1-one
CID 169999451
1-Piperidin-1-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 45815902
1-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 49070293
1-(4,4,4-Trifluorobutanoyl)piperidine-3-sulfonamide
CID 65713426
3-Methylsulfonyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propan-1-one
CID 72013667
N-ethyl-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78865471
N-methyl-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78883489
N-butyl-3-cyclopentylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78883990
N-butyl-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78883992
1-(4-Ethylsulfonylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 84384347

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one (CID 131909577) is 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is XJBZDOLWTDYNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3S/c1-16(14,15)7-2-8(13)12-5-3-9(10,11)4-6-12/h2-7H2,1H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one?
1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 255.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 131909577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).