(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

C11H5F4N3O3S — CID 58354584

IUPAC(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F
InChIInChI=1S/C11H5F4N3O3S/c12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h1-4H,(H,17,18)
InChIKeyPFFLCIUGXKVYKC-UHFFFAOYSA-N
MW335.24 g/mol
LogP2.48
Rot. Bonds2

About (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate (PubChem CID 58354584) has the molecular formula C11H5F4N3O3S and a molecular weight of 335.24 g/mol. Its IUPAC name is (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
PubChem CID58354584
Molecular FormulaC11H5F4N3O3S
Molecular Weight335.24 g/mol
Exact Mass335.00
IUPAC Name(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F
InChIInChI=1S/C11H5F4N3O3S/c12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h1-4H,(H,17,18)
InChIKeyPFFLCIUGXKVYKC-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate (CID 58354584) is (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F.
What is the InChIKey of (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
The InChIKey is PFFLCIUGXKVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4N3O3S/c12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h1-4H,(H,17,18).
What are the key properties of (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate has a molecular weight of 335.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58354584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).