5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene

C12H6F3NS — CID 70385209

IUPAC5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene
SMILESFC(F)(F)c1ccc2c3c(csc13)C=NC=C2
InChIInChI=1S/C12H6F3NS/c13-12(14,15)9-2-1-7-3-4-16-5-8-6-17-11(9)10(7)8/h1-6H
InChIKeyACMWOLIWQXCSGD-UHFFFAOYSA-N
MW253.25 g/mol
LogP4.32
Rot. Bonds

About 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene

5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene (PubChem CID 70385209) has the molecular formula C12H6F3NS and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene
PubChem CID70385209
Molecular FormulaC12H6F3NS
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene
SMILESFC(F)(F)c1ccc2c3c(csc13)C=NC=C2
InChIInChI=1S/C12H6F3NS/c13-12(14,15)9-2-1-7-3-4-16-5-8-6-17-11(9)10(7)8/h1-6H
InChIKeyACMWOLIWQXCSGD-UHFFFAOYSA-N
XLogP4.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene?
The IUPAC name of 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene (CID 70385209) is 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene.
What is the SMILES notation for 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene?
The canonical SMILES for 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene is FC(F)(F)c1ccc2c3c(csc13)C=NC=C2.
What is the InChIKey of 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene?
The InChIKey is ACMWOLIWQXCSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NS/c13-12(14,15)9-2-1-7-3-4-16-5-8-6-17-11(9)10(7)8/h1-6H.
What are the key properties of 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene?
5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene has a molecular weight of 253.25 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaene is sourced from PubChem (CID 70385209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).