[1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate

C19H16Cl2F3NO3S — CID 87139294

IUPAC[1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H16Cl2F3NO3S/c20-16-4-1-13(10-17(16)21)18-5-7-25(8-6-18)11-12-9-14(2-3-15(12)18)28-29(26,27)19(22,23)24/h1-4,9-10H,5-8,11H2
InChIKeyFTDQNRPGSABRHL-UHFFFAOYSA-N
MW466.31 g/mol
LogP5.12
Rot. Bonds3

About [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate

[1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate (PubChem CID 87139294) has the molecular formula C19H16Cl2F3NO3S and a molecular weight of 466.31 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
PubChem CID87139294
Molecular FormulaC19H16Cl2F3NO3S
Molecular Weight466.31 g/mol
Exact Mass465.02
IUPAC Name[1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H16Cl2F3NO3S/c20-16-4-1-13(10-17(16)21)18-5-7-25(8-6-18)11-12-9-14(2-3-15(12)18)28-29(26,27)19(22,23)24/h1-4,9-10H,5-8,11H2
InChIKeyFTDQNRPGSABRHL-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.31
LogP ≤ 55.12
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-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate (CID 87139294) is [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The InChIKey is FTDQNRPGSABRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO3S/c20-16-4-1-13(10-17(16)21)18-5-7-25(8-6-18)11-12-9-14(2-3-15(12)18)28-29(26,27)19(22,23)24/h1-4,9-10H,5-8,11H2.
What are the key properties of [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
[1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate has a molecular weight of 466.31 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87139294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).