[8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane

C20H20F4N2O3SSi — CID 67303336

IUPAC[8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1=CC2(F)c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H20F4N2O3SSi/c1-31(2,3)29-13-10-17-15-6-4-5-7-16(15)19(21,11-13)26(17)30(27,28)14-8-9-18(25-12-14)20(22,23)24/h4-9,11-12,17H,10H2,1-3H3
InChIKeyKEIMTCLECYUWPD-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.11
Rot. Bonds4

About [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane

[8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane (PubChem CID 67303336) has the molecular formula C20H20F4N2O3SSi and a molecular weight of 472.54 g/mol. Its IUPAC name is [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane
PubChem CID67303336
Molecular FormulaC20H20F4N2O3SSi
Molecular Weight472.54 g/mol
Exact Mass472.09
IUPAC Name[8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1=CC2(F)c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H20F4N2O3SSi/c1-31(2,3)29-13-10-17-15-6-4-5-7-16(15)19(21,11-13)26(17)30(27,28)14-8-9-18(25-12-14)20(22,23)24/h4-9,11-12,17H,10H2,1-3H3
InChIKeyKEIMTCLECYUWPD-UHFFFAOYSA-N
XLogP5.11
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane?
The IUPAC name of [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane (CID 67303336) is [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane.
What is the SMILES notation for [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane?
The canonical SMILES for [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane is C[Si](C)(C)OC1=CC2(F)c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane?
The InChIKey is KEIMTCLECYUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3SSi/c1-31(2,3)29-13-10-17-15-6-4-5-7-16(15)19(21,11-13)26(17)30(27,28)14-8-9-18(25-12-14)20(22,23)24/h4-9,11-12,17H,10H2,1-3H3.
What are the key properties of [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane?
[8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane has a molecular weight of 472.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane is sourced from PubChem (CID 67303336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).