1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one

C16H20F3NO3S — CID 68644078

IUPAC1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
SMILESCCCC(=O)C1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO3S/c1-2-7-14(21)13-9-5-6-11-20(13)24(22,23)15-10-4-3-8-12(15)16(17,18)19/h3-4,8,10,13H,2,5-7,9,11H2,1H3
InChIKeyNISHVGBYDULLJB-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.62
Rot. Bonds5

About 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one

1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one (PubChem CID 68644078) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
PubChem CID68644078
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Name1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
SMILESCCCC(=O)C1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO3S/c1-2-7-14(21)13-9-5-6-11-20(13)24(22,23)15-10-4-3-8-12(15)16(17,18)19/h3-4,8,10,13H,2,5-7,9,11H2,1H3
InChIKeyNISHVGBYDULLJB-UHFFFAOYSA-N
XLogP3.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 2384446
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 43123375
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141
(2S)-N-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 8019206
N-(furan-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4881632
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride
CID 160841994
1-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 23597176

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one?
The IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one (CID 68644078) is 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one is CCCC(=O)C1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one?
The InChIKey is NISHVGBYDULLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-2-7-14(21)13-9-5-6-11-20(13)24(22,23)15-10-4-3-8-12(15)16(17,18)19/h3-4,8,10,13H,2,5-7,9,11H2,1H3.
What are the key properties of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one?
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one has a molecular weight of 363.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one is sourced from PubChem (CID 68644078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).