(11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate

C20H20F3NO3S — CID 10112282

IUPAC(11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)28(25,26)27-18-6-7-19-16(10-18)8-15-9-17(19)13-24(12-15)11-14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13H2
InChIKeyMRLKQBTUVYSMFD-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.08
Rot. Bonds4

About (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate

(11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate (PubChem CID 10112282) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate
PubChem CID10112282
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name(11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)28(25,26)27-18-6-7-19-16(10-18)8-15-9-17(19)13-24(12-15)11-14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13H2
InChIKeyMRLKQBTUVYSMFD-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.08
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 (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate?
The IUPAC name of (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate (CID 10112282) is (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate?
The InChIKey is MRLKQBTUVYSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c21-20(22,23)28(25,26)27-18-6-7-19-16(10-18)8-15-9-17(19)13-24(12-15)11-14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13H2.
What are the key properties of (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate?
(11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate has a molecular weight of 411.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-benzyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10112282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).