N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C17H11F3N4S — CID 155532980

IUPACN-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESFC(F)(F)c1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C17H11F3N4S/c18-17(19,20)11-3-1-4-12(7-11)23-16-22-8-10-9-25-15-13(14(10)24-16)5-2-6-21-15/h1-8H,9H2,(H,22,23,24)
InChIKeySHQWILZWNUHAQK-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.91
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155532980) has the molecular formula C17H11F3N4S and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155532980
Molecular FormulaC17H11F3N4S
Molecular Weight360.36 g/mol
Exact Mass360.07
IUPAC NameN-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESFC(F)(F)c1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C17H11F3N4S/c18-17(19,20)11-3-1-4-12(7-11)23-16-22-8-10-9-25-15-13(14(10)24-16)5-2-6-21-15/h1-8H,9H2,(H,22,23,24)
InChIKeySHQWILZWNUHAQK-UHFFFAOYSA-N
XLogP4.91
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155532980) is N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is FC(F)(F)c1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is SHQWILZWNUHAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4S/c18-17(19,20)11-3-1-4-12(7-11)23-16-22-8-10-9-25-15-13(14(10)24-16)5-2-6-21-15/h1-8H,9H2,(H,22,23,24).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-[3-(trifluoromethyl)phenyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 360.36 g/mol, XLogP of 4.91, 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]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 155532980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).