4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one

C13H22F3NO3S — CID 90590160

IUPAC4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3S/c1-10(2)9-21(19,20)11-4-7-17(8-5-11)12(18)3-6-13(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyTWYARYMBUNGMPJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.39
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one (PubChem CID 90590160) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one
PubChem CID90590160
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3S/c1-10(2)9-21(19,20)11-4-7-17(8-5-11)12(18)3-6-13(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyTWYARYMBUNGMPJ-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Ethanesulfonyl)-1-(piperidin-1-yl)hexan-1-one
CID 49860
3-Cyclopentylsulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 51081628
1-(3-Methylpiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 53523409
3,3-Dimethyl-1-(4-(methylsulfonyl)piperidin-1-yl)butan-1-one
CID 71805633
N,N-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)sulfonylbutanamide
CID 78877087
3-cyclopentylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 94152274
(3R)-N,N-dibutyl-1,1-dioxothiane-3-carboxamide
CID 125535577
1-(4,4-Difluoropiperidin-1-yl)-3-methylsulfonylpropan-1-one
CID 131909577
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-methyl-4-oxobutane-1-sulfonamide
CID 129231501
N-methyl-1,1-dioxo-N-(1,1,1-trifluoropropan-2-yl)thiane-4-carboxamide
CID 167302908
N-methyl-1,1-dioxo-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]thiane-4-carboxamide
CID 172188801
[4-(2,2-Difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 49071239

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one (CID 90590160) is 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one is CC(C)CS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
The InChIKey is TWYARYMBUNGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3S/c1-10(2)9-21(19,20)11-4-7-17(8-5-11)12(18)3-6-13(14,15)16/h10-11H,3-9H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one has a molecular weight of 329.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90590160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).