[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate

C10H10F3NO3S — CID 87486966

IUPAC[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate
SMILESNCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-8-1-2-9-6(4-8)3-7(9)5-14/h1-2,4,7H,3,5,14H2
InChIKeyQNUYCIZEIPLCLC-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.51
Rot. Bonds3

About [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate

[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate (PubChem CID 87486966) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate
PubChem CID87486966
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate
SMILESNCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-8-1-2-9-6(4-8)3-7(9)5-14/h1-2,4,7H,3,5,14H2
InChIKeyQNUYCIZEIPLCLC-UHFFFAOYSA-N
XLogP1.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
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 [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate?
The IUPAC name of [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate (CID 87486966) is [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate?
The canonical SMILES for [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate is NCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate?
The InChIKey is QNUYCIZEIPLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-8-1-2-9-6(4-8)3-7(9)5-14/h1-2,4,7H,3,5,14H2.
What are the key properties of [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate?
[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate has a molecular weight of 281.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 87486966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).