9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

C11H5F3N2O2S — CID 82529705

IUPAC9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3c(C(F)(F)F)cccn32)s1
InChIInChI=1S/C11H5F3N2O2S/c12-11(13,14)5-2-1-3-16-6-4-7(10(17)18)19-9(6)15-8(5)16/h1-4H,(H,17,18)
InChIKeyAFFDOXJGKNPWMO-UHFFFAOYSA-N
MW286.23 g/mol
LogP3.27
Rot. Bonds1

About 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (PubChem CID 82529705) has the molecular formula C11H5F3N2O2S and a molecular weight of 286.23 g/mol. Its IUPAC name is 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
PubChem CID82529705
Molecular FormulaC11H5F3N2O2S
Molecular Weight286.23 g/mol
Exact Mass286.00
IUPAC Name9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3c(C(F)(F)F)cccn32)s1
InChIInChI=1S/C11H5F3N2O2S/c12-11(13,14)5-2-1-3-16-6-4-7(10(17)18)19-9(6)15-8(5)16/h1-4H,(H,17,18)
InChIKeyAFFDOXJGKNPWMO-UHFFFAOYSA-N
XLogP3.27
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The IUPAC name of 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (CID 82529705) is 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.
What is the SMILES notation for 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The canonical SMILES for 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is O=C(O)c1cc2c(nc3c(C(F)(F)F)cccn32)s1.
What is the InChIKey of 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The InChIKey is AFFDOXJGKNPWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O2S/c12-11(13,14)5-2-1-3-16-6-4-7(10(17)18)19-9(6)15-8(5)16/h1-4H,(H,17,18).
What are the key properties of 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is sourced from PubChem (CID 82529705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).