11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C16H9F3N4S — CID 13499684

IUPAC11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)9-6-10(8-4-2-1-3-5-8)23-15-11(9)12-13(24-15)14(20)22-7-21-12/h1-7H,(H2,20,21,22)
InChIKeyJPJMWDBAFGSSPW-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.51
Rot. Bonds1

About 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 13499684) has the molecular formula C16H9F3N4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID13499684
Molecular FormulaC16H9F3N4S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)9-6-10(8-4-2-1-3-5-8)23-15-11(9)12-13(24-15)14(20)22-7-21-12/h1-7H,(H2,20,21,22)
InChIKeyJPJMWDBAFGSSPW-UHFFFAOYSA-N
XLogP4.51
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 13499684) is 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1nc(-c3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is JPJMWDBAFGSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4S/c17-16(18,19)9-6-10(8-4-2-1-3-5-8)23-15-11(9)12-13(24-15)14(20)22-7-21-12/h1-7H,(H2,20,21,22).
What are the key properties of 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 346.34 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 13499684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).