5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C16H9F3N4 — CID 162658639

IUPAC5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESFC(F)(F)c1cccc(-c2cnc3c4cccnc4nn3c2)c1
InChIInChI=1S/C16H9F3N4/c17-16(18,19)12-4-1-3-10(7-12)11-8-21-15-13-5-2-6-20-14(13)22-23(15)9-11/h1-9H
InChIKeyIKLWYGIHNWBZDN-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.96
Rot. Bonds1

About 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 162658639) has the molecular formula C16H9F3N4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID162658639
Molecular FormulaC16H9F3N4
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Name5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESFC(F)(F)c1cccc(-c2cnc3c4cccnc4nn3c2)c1
InChIInChI=1S/C16H9F3N4/c17-16(18,19)12-4-1-3-10(7-12)11-8-21-15-13-5-2-6-20-14(13)22-23(15)9-11/h1-9H
InChIKeyIKLWYGIHNWBZDN-UHFFFAOYSA-N
XLogP3.96
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 162658639) is 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is FC(F)(F)c1cccc(-c2cnc3c4cccnc4nn3c2)c1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is IKLWYGIHNWBZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4/c17-16(18,19)12-4-1-3-10(7-12)11-8-21-15-13-5-2-6-20-14(13)22-23(15)9-11/h1-9H.
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 314.27 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 162658639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).