(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate

C10H16F3NO3S — CID 87674032

IUPAC(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate
SMILESCC1C(OS(=O)(=O)C(F)(F)F)CC2CCC1N2C
InChIInChI=1S/C10H16F3NO3S/c1-6-8-4-3-7(14(8)2)5-9(6)17-18(15,16)10(11,12)13/h6-9H,3-5H2,1-2H3
InChIKeyZCWJGCLEQAMYNS-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.72
Rot. Bonds2

About (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate

(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate (PubChem CID 87674032) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate
PubChem CID87674032
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate
SMILESCC1C(OS(=O)(=O)C(F)(F)F)CC2CCC1N2C
InChIInChI=1S/C10H16F3NO3S/c1-6-8-4-3-7(14(8)2)5-9(6)17-18(15,16)10(11,12)13/h6-9H,3-5H2,1-2H3
InChIKeyZCWJGCLEQAMYNS-UHFFFAOYSA-N
XLogP1.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.72
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 (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate (CID 87674032) is (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate is CC1C(OS(=O)(=O)C(F)(F)F)CC2CCC1N2C.
What is the InChIKey of (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate?
The InChIKey is ZCWJGCLEQAMYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-6-8-4-3-7(14(8)2)5-9(6)17-18(15,16)10(11,12)13/h6-9H,3-5H2,1-2H3.
What are the key properties of (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate?
(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate has a molecular weight of 287.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87674032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).