10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid

C10H7F3N2O2S — CID 83085818

IUPAC10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nc2sc3c(n12)CCC3
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)7-6(8(16)17)15-4-2-1-3-5(4)18-9(15)14-7/h1-3H2,(H,16,17)
InChIKeyUVHDGIAKYLDHEM-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.60
Rot. Bonds1

About 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid

10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid (PubChem CID 83085818) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid.

Molecular Properties

Compound Name10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid
PubChem CID83085818
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nc2sc3c(n12)CCC3
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)7-6(8(16)17)15-4-2-1-3-5(4)18-9(15)14-7/h1-3H2,(H,16,17)
InChIKeyUVHDGIAKYLDHEM-UHFFFAOYSA-N
XLogP2.60
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid?
The IUPAC name of 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid (CID 83085818) is 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid.
What is the SMILES notation for 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid?
The canonical SMILES for 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid is O=C(O)c1c(C(F)(F)F)nc2sc3c(n12)CCC3.
What is the InChIKey of 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid?
The InChIKey is UVHDGIAKYLDHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)7-6(8(16)17)15-4-2-1-3-5(4)18-9(15)14-7/h1-3H2,(H,16,17).
What are the key properties of 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid?
10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carboxylic acid is sourced from PubChem (CID 83085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).