(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate

C14H10F3NO4S — CID 46227534

IUPAC(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate
SMILESCC1=Cc2nc(C)cc3cc(OS(=O)(=O)C(F)(F)F)cc(c23)O1
InChIInChI=1S/C14H10F3NO4S/c1-7-3-9-5-10(22-23(19,20)14(15,16)17)6-12-13(9)11(18-7)4-8(2)21-12/h3-6H,1-2H3
InChIKeyCKDBZSCCPRHSIM-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.52
Rot. Bonds2

About (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate

(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate (PubChem CID 46227534) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate
PubChem CID46227534
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate
SMILESCC1=Cc2nc(C)cc3cc(OS(=O)(=O)C(F)(F)F)cc(c23)O1
InChIInChI=1S/C14H10F3NO4S/c1-7-3-9-5-10(22-23(19,20)14(15,16)17)6-12-13(9)11(18-7)4-8(2)21-12/h3-6H,1-2H3
InChIKeyCKDBZSCCPRHSIM-UHFFFAOYSA-N
XLogP3.52
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
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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Related Compounds

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CID 25208568
CID 25208568
CID 25208714
CID 25208714
CID 46227445
CID 46227445
CID 46227446
CID 46227446
CID 46227478
CID 46227478
CID 46227479
CID 46227479
CID 46227545
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CID 90680877

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate?
The IUPAC name of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate (CID 46227534) is (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate is CC1=Cc2nc(C)cc3cc(OS(=O)(=O)C(F)(F)F)cc(c23)O1.
What is the InChIKey of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate?
The InChIKey is CKDBZSCCPRHSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-7-3-9-5-10(22-23(19,20)14(15,16)17)6-12-13(9)11(18-7)4-8(2)21-12/h3-6H,1-2H3.
What are the key properties of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate?
(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate has a molecular weight of 345.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) trifluoromethanesulfonate is sourced from PubChem (CID 46227534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).