[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate

C13H14F3NO3S — CID 11067195

IUPAC[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
SMILESCC1(C)[C@@H]2Cc3nc(OS(=O)(=O)C(F)(F)F)ccc3[C@H]1C2
InChIInChI=1S/C13H14F3NO3S/c1-12(2)7-5-9(12)8-3-4-11(17-10(8)6-7)20-21(18,19)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyBMCSPKXRBPQPPR-IONNQARKSA-N
MW321.32 g/mol
LogP3.00
Rot. Bonds2

About [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate

[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate (PubChem CID 11067195) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
PubChem CID11067195
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
SMILESCC1(C)[C@@H]2Cc3nc(OS(=O)(=O)C(F)(F)F)ccc3[C@H]1C2
InChIInChI=1S/C13H14F3NO3S/c1-12(2)7-5-9(12)8-3-4-11(17-10(8)6-7)20-21(18,19)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyBMCSPKXRBPQPPR-IONNQARKSA-N
XLogP3.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.00
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 [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate (CID 11067195) is [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate is CC1(C)[C@@H]2Cc3nc(OS(=O)(=O)C(F)(F)F)ccc3[C@H]1C2.
What is the InChIKey of [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The InChIKey is BMCSPKXRBPQPPR-IONNQARKSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-12(2)7-5-9(12)8-3-4-11(17-10(8)6-7)20-21(18,19)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate has a molecular weight of 321.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11067195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).