2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate

C8H15F2NO3S — CID 118647094

IUPAC2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCC(F)(F)CC1
InChIInChI=1S/C8H15F2NO3S/c1-15(12,13)14-7-6-11-4-2-8(9,10)3-5-11/h2-7H2,1H3
InChIKeyTUALOFDKGMCHDQ-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.69
Rot. Bonds4

About 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate

2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate (PubChem CID 118647094) has the molecular formula C8H15F2NO3S and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate
PubChem CID118647094
Molecular FormulaC8H15F2NO3S
Molecular Weight243.27 g/mol
Exact Mass243.07
IUPAC Name2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCC(F)(F)CC1
InChIInChI=1S/C8H15F2NO3S/c1-15(12,13)14-7-6-11-4-2-8(9,10)3-5-11/h2-7H2,1H3
InChIKeyTUALOFDKGMCHDQ-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.69
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

1-(1,1-Difluoroethoxymethylsulfonyl)piperidine
CID 58122787
(1-Methylpiperidin-4-yl) trifluoromethanesulfonate
CID 59121141
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
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl] methanesulfonate
CID 118540616
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 123630195
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
CID 137445670
1-(2-Methoxyethyl)-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 140058707
4-Hexyl-4-methylmorpholin-4-ium;trifluoromethanesulfonate
CID 140131077
2-(3-Fluoropiperidin-1-yl)ethyl methanesulfonate
CID 147354686

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate (CID 118647094) is 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate is CS(=O)(=O)OCCN1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate?
The InChIKey is TUALOFDKGMCHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3S/c1-15(12,13)14-7-6-11-4-2-8(9,10)3-5-11/h2-7H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate?
2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate has a molecular weight of 243.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 118647094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).