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

C8H15F2NO3S — CID 157042372

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CC(F)F)CC1
InChIInChI=1S/C8H15F2NO3S/c1-15(12,13)14-7-2-4-11(5-3-7)6-8(9)10/h7-8H,2-6H2,1H3
InChIKeyHBMIYFYSQBFQCY-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.69
Rot. Bonds4

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

[1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate (PubChem CID 157042372) has the molecular formula C8H15F2NO3S and a molecular weight of 243.27 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate
PubChem CID157042372
Molecular FormulaC8H15F2NO3S
Molecular Weight243.27 g/mol
Exact Mass243.07
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CC(F)F)CC1
InChIInChI=1S/C8H15F2NO3S/c1-15(12,13)14-7-2-4-11(5-3-7)6-8(9)10/h7-8H,2-6H2,1H3
InChIKeyHBMIYFYSQBFQCY-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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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate (CID 157042372) is [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(CC(F)F)CC1.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate?
The InChIKey is HBMIYFYSQBFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3S/c1-15(12,13)14-7-2-4-11(5-3-7)6-8(9)10/h7-8H,2-6H2,1H3.
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate?
[1-(2,2-difluoroethyl)piperidin-4-yl] 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 [1-(2,2-difluoroethyl)piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 157042372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).