[1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate

C8H14F3NO3S — CID 118540616

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c1-16(13,14)15-7-2-4-12(5-3-7)6-8(9,10)11/h7H,2-6H2,1H3
InChIKeyXEDBIHFIMZMOFR-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.99
Rot. Bonds3

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate (PubChem CID 118540616) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate
PubChem CID118540616
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c1-16(13,14)15-7-2-4-12(5-3-7)6-8(9,10)11/h7H,2-6H2,1H3
InChIKeyXEDBIHFIMZMOFR-UHFFFAOYSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
1-(1,1-Difluoroethoxymethylsulfonyl)piperidine
CID 58122787
(1-Methylpiperidin-4-yl) trifluoromethanesulfonate
CID 59121141
(1-Phosphanylpiperidin-4-yl) trifluoromethanesulfonate
CID 59903763
[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87671176
3-(4,4-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 90288851
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 90699789
2-(4,4-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 118647094
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 123630195

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate (CID 118540616) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate?
The InChIKey is XEDBIHFIMZMOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-16(13,14)15-7-2-4-12(5-3-7)6-8(9,10)11/h7H,2-6H2,1H3.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate has a molecular weight of 261.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 118540616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).