5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C20H21F2N3 — CID 137401403

IUPAC5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESC=CN1c2nc(-c3cccc(C(C)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C20H21F2N3/c1-3-25-16-9-11-24(12-10-16)18-8-7-17(23-19(18)25)14-5-4-6-15(13-14)20(2,21)22/h3-8,13,16H,1,9-12H2,2H3
InChIKeyBOXPNZATROTTKV-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.79
Rot. Bonds3

About 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 137401403) has the molecular formula C20H21F2N3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID137401403
Molecular FormulaC20H21F2N3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESC=CN1c2nc(-c3cccc(C(C)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C20H21F2N3/c1-3-25-16-9-11-24(12-10-16)18-8-7-17(23-19(18)25)14-5-4-6-15(13-14)20(2,21)22/h3-8,13,16H,1,9-12H2,2H3
InChIKeyBOXPNZATROTTKV-UHFFFAOYSA-N
XLogP4.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 137401403) is 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is C=CN1c2nc(-c3cccc(C(C)(F)F)c3)ccc2N2CCC1CC2.
What is the InChIKey of 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is BOXPNZATROTTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3/c1-3-25-16-9-11-24(12-10-16)18-8-7-17(23-19(18)25)14-5-4-6-15(13-14)20(2,21)22/h3-8,13,16H,1,9-12H2,2H3.
What are the key properties of 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 341.41 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 137401403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).