3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol

C13H16F3NO3S — CID 114680817

IUPAC3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
SMILESCC1CN(c2ccccc2S(=O)(=O)C(F)(F)F)CCC1O
InChIInChI=1S/C13H16F3NO3S/c1-9-8-17(7-6-11(9)18)10-4-2-3-5-12(10)21(19,20)13(14,15)16/h2-5,9,11,18H,6-8H2,1H3
InChIKeyLHTGZIZFPMITPA-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.19
Rot. Bonds2

About 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol

3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol (PubChem CID 114680817) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
PubChem CID114680817
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
SMILESCC1CN(c2ccccc2S(=O)(=O)C(F)(F)F)CCC1O
InChIInChI=1S/C13H16F3NO3S/c1-9-8-17(7-6-11(9)18)10-4-2-3-5-12(10)21(19,20)13(14,15)16/h2-5,9,11,18H,6-8H2,1H3
InChIKeyLHTGZIZFPMITPA-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol?
The IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol (CID 114680817) is 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol is CC1CN(c2ccccc2S(=O)(=O)C(F)(F)F)CCC1O.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol?
The InChIKey is LHTGZIZFPMITPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9-8-17(7-6-11(9)18)10-4-2-3-5-12(10)21(19,20)13(14,15)16/h2-5,9,11,18H,6-8H2,1H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol?
3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol has a molecular weight of 323.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 114680817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).