(1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate

C10H16F5NO3S — CID 146447668

IUPAC(1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)N1CCC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C10H16F5NO3S/c1-8(2,3)16-5-4-7(9(11,12)6-16)19-20(17,18)10(13,14)15/h7H,4-6H2,1-3H3
InChIKeyQXLYODNCADOMNS-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.36
Rot. Bonds2

About (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate

(1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 146447668) has the molecular formula C10H16F5NO3S and a molecular weight of 325.30 g/mol. Its IUPAC name is (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate
PubChem CID146447668
Molecular FormulaC10H16F5NO3S
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Name(1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)N1CCC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C10H16F5NO3S/c1-8(2,3)16-5-4-7(9(11,12)6-16)19-20(17,18)10(13,14)15/h7H,4-6H2,1-3H3
InChIKeyQXLYODNCADOMNS-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate (CID 146447668) is (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate is CC(C)(C)N1CCC(OS(=O)(=O)C(F)(F)F)C(F)(F)C1.
What is the InChIKey of (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is QXLYODNCADOMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F5NO3S/c1-8(2,3)16-5-4-7(9(11,12)6-16)19-20(17,18)10(13,14)15/h7H,4-6H2,1-3H3.
What are the key properties of (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate?
(1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 325.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 146447668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).