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

C10H7F3N2OS — CID 83086435

IUPAC10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nc2sc3c(n12)CCC3
InChIInChI=1S/C10H7F3N2OS/c11-10(12,13)8-6(4-16)15-5-2-1-3-7(5)17-9(15)14-8/h4H,1-3H2
InChIKeyHMFOVQWKGVMOMV-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.72
Rot. Bonds1

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

10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde (PubChem CID 83086435) has the molecular formula C10H7F3N2OS and a molecular weight of 260.24 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-carbaldehyde.

Molecular Properties

Compound Name10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde
PubChem CID83086435
Molecular FormulaC10H7F3N2OS
Molecular Weight260.24 g/mol
Exact Mass260.02
IUPAC Name10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nc2sc3c(n12)CCC3
InChIInChI=1S/C10H7F3N2OS/c11-10(12,13)8-6(4-16)15-5-2-1-3-7(5)17-9(15)14-8/h4H,1-3H2
InChIKeyHMFOVQWKGVMOMV-UHFFFAOYSA-N
XLogP2.72
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-carbaldehyde?
The IUPAC name of 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde (CID 83086435) is 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde.
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-carbaldehyde?
The canonical SMILES for 10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde is O=Cc1c(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-carbaldehyde?
The InChIKey is HMFOVQWKGVMOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2OS/c11-10(12,13)8-6(4-16)15-5-2-1-3-7(5)17-9(15)14-8/h4H,1-3H2.
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-carbaldehyde?
10-(trifluoromethyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde has a molecular weight of 260.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 83086435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).