1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C23H19ClF3N3 — CID 66763718

IUPAC1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C23H19ClF3N3/c24-18-4-2-17(3-5-18)22-9-11-30(12-10-22)14-16-13-15(1-6-19(16)22)20-7-8-21(29-28-20)23(25,26)27/h1-8,13H,9-12,14H2
InChIKeyHWVFZTGYRNLANM-UHFFFAOYSA-N
MW429.87 g/mol
LogP5.71
Rot. Bonds2

About 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 66763718) has the molecular formula C23H19ClF3N3 and a molecular weight of 429.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID66763718
Molecular FormulaC23H19ClF3N3
Molecular Weight429.87 g/mol
Exact Mass429.12
IUPAC Name1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C23H19ClF3N3/c24-18-4-2-17(3-5-18)22-9-11-30(12-10-22)14-16-13-15(1-6-19(16)22)20-7-8-21(29-28-20)23(25,26)27/h1-8,13H,9-12,14H2
InChIKeyHWVFZTGYRNLANM-UHFFFAOYSA-N
XLogP5.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 66763718) is 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is HWVFZTGYRNLANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3/c24-18-4-2-17(3-5-18)22-9-11-30(12-10-22)14-16-13-15(1-6-19(16)22)20-7-8-21(29-28-20)23(25,26)27/h1-8,13H,9-12,14H2.
What are the key properties of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 429.87 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 66763718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).