[7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate

C13H11F6N3O5S — CID 176720302

IUPAC[7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate
SMILESCC1Cn2nc(OS(=O)(=O)C(F)(F)F)cc2-c2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C13H11F6N3O5S/c1-5-4-22-6(3-7(20-22)27-28(24,25)13(17,18)19)9-8(5)10(21-26-9)11(2,23)12(14,15)16/h3,5,23H,4H2,1-2H3/t5?,11-/m1/s1
InChIKeyWABMLLWNQBDQFW-JDLXGLENSA-N
MW435.30 g/mol
LogP2.65
Rot. Bonds3

About [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate

[7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate (PubChem CID 176720302) has the molecular formula C13H11F6N3O5S and a molecular weight of 435.30 g/mol. Its IUPAC name is [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate
PubChem CID176720302
Molecular FormulaC13H11F6N3O5S
Molecular Weight435.30 g/mol
Exact Mass435.03
IUPAC Name[7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate
SMILESCC1Cn2nc(OS(=O)(=O)C(F)(F)F)cc2-c2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C13H11F6N3O5S/c1-5-4-22-6(3-7(20-22)27-28(24,25)13(17,18)19)9-8(5)10(21-26-9)11(2,23)12(14,15)16/h3,5,23H,4H2,1-2H3/t5?,11-/m1/s1
InChIKeyWABMLLWNQBDQFW-JDLXGLENSA-N
XLogP2.65
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate?
The IUPAC name of [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate (CID 176720302) is [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate is CC1Cn2nc(OS(=O)(=O)C(F)(F)F)cc2-c2onc([C@@](C)(O)C(F)(F)F)c21.
What is the InChIKey of [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate?
The InChIKey is WABMLLWNQBDQFW-JDLXGLENSA-N. The full InChI is InChI=1S/C13H11F6N3O5S/c1-5-4-22-6(3-7(20-22)27-28(24,25)13(17,18)19)9-8(5)10(21-26-9)11(2,23)12(14,15)16/h3,5,23H,4H2,1-2H3/t5?,11-/m1/s1.
What are the key properties of [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate?
[7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate has a molecular weight of 435.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl] trifluoromethanesulfonate is sourced from PubChem (CID 176720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).