N-[3-(trifluoromethyl)phenyl]-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 110435108

IUPACN-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3c2sc2ncccc23)c1
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)9-3-1-4-10(7-9)23-14-13-12(21-8-22-14)11-5-2-6-20-15(11)24-13/h1-8H,(H,21,22,23)
InChIKeyLTKJJVSCDJYCKW-UHFFFAOYSA-N
MW346.34 g/mol
LogP5.00
Rot. Bonds2

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

N-[3-(trifluoromethyl)phenyl]-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 110435108) has the molecular formula C16H9F3N4S and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-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 NameN-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID110435108
Molecular FormulaC16H9F3N4S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC NameN-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3c2sc2ncccc23)c1
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)9-3-1-4-10(7-9)23-14-13-12(21-8-22-14)11-5-2-6-20-15(11)24-13/h1-8H,(H,21,22,23)
InChIKeyLTKJJVSCDJYCKW-UHFFFAOYSA-N
XLogP5.00
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(trifluoromethyl)phenyl]-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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Related Compounds

N-(3,5-dimethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435091
1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
CID 110435135
N-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 170560489
4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
CID 110435132
N-cyclopentyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432237
6-(5-bromoquinolin-8-yl)oxy-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148505
7,8-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434448
N-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-3-amine
CID 53375004
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-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 N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 110435108) is N-[3-(trifluoromethyl)phenyl]-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 N-[3-(trifluoromethyl)phenyl]-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 N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is FC(F)(F)c1cccc(Nc2ncnc3c2sc2ncccc23)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-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 LTKJJVSCDJYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4S/c17-16(18,19)9-3-1-4-10(7-9)23-14-13-12(21-8-22-14)11-5-2-6-20-15(11)24-13/h1-8H,(H,21,22,23).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[3-(trifluoromethyl)phenyl]-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 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-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 110435108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).