4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol

C13H16F3NO3S — CID 103896734

IUPAC4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
SMILESCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1O
InChIInChI=1S/C13H16F3NO3S/c1-9-6-7-17(8-11(9)18)21(19,20)12-5-3-2-4-10(12)13(14,15)16/h2-5,9,11,18H,6-8H2,1H3
InChIKeyKMNLONGIIIQZLL-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.10
Rot. Bonds2

About 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol

4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol (PubChem CID 103896734) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
PubChem CID103896734
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
SMILESCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1O
InChIInChI=1S/C13H16F3NO3S/c1-9-6-7-17(8-11(9)18)21(19,20)12-5-3-2-4-10(12)13(14,15)16/h2-5,9,11,18H,6-8H2,1H3
InChIKeyKMNLONGIIIQZLL-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 135116728
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678902
(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 107225150

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
The IUPAC name of 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol (CID 103896734) is 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol.
What is the SMILES notation for 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
The canonical SMILES for 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol is CC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1O.
What is the InChIKey of 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
The InChIKey is KMNLONGIIIQZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9-6-7-17(8-11(9)18)21(19,20)12-5-3-2-4-10(12)13(14,15)16/h2-5,9,11,18H,6-8H2,1H3.
What are the key properties of 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol?
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol has a molecular weight of 323.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol is sourced from PubChem (CID 103896734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).