1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C22H17ClF3N3 — CID 56848010

IUPAC1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C22H17ClF3N3/c23-17-4-2-16(3-5-17)21-9-10-29(13-21)12-15-11-14(1-6-18(15)21)19-7-8-20(28-27-19)22(24,25)26/h1-8,11H,9-10,12-13H2
InChIKeyPVPLKGUBRLAGAF-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.32
Rot. Bonds2

About 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 56848010) has the molecular formula C22H17ClF3N3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID56848010
Molecular FormulaC22H17ClF3N3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C22H17ClF3N3/c23-17-4-2-16(3-5-17)21-9-10-29(13-21)12-15-11-14(1-6-18(15)21)19-7-8-20(28-27-19)22(24,25)26/h1-8,11H,9-10,12-13H2
InChIKeyPVPLKGUBRLAGAF-UHFFFAOYSA-N
XLogP5.32
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.32
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[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 56848010) is 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is PVPLKGUBRLAGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3/c23-17-4-2-16(3-5-17)21-9-10-29(13-21)12-15-11-14(1-6-18(15)21)19-7-8-20(28-27-19)22(24,25)26/h1-8,11H,9-10,12-13H2.
What are the key properties of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 415.85 g/mol, XLogP of 5.32, 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[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 56848010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).