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

C23H18ClF4N3 — CID 56848375

IUPAC1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFc1ccc(C23CCN(CC2)Cc2cc(-c4ccc(C(F)(F)F)nn4)ccc23)cc1Cl
InChIInChI=1S/C23H18ClF4N3/c24-18-12-16(2-4-19(18)25)22-7-9-31(10-8-22)13-15-11-14(1-3-17(15)22)20-5-6-21(30-29-20)23(26,27)28/h1-6,11-12H,7-10,13H2
InChIKeyPUYNZNIAZURARP-UHFFFAOYSA-N
MW447.86 g/mol
LogP5.85
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848375) has the molecular formula C23H18ClF4N3 and a molecular weight of 447.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848375
Molecular FormulaC23H18ClF4N3
Molecular Weight447.86 g/mol
Exact Mass447.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFc1ccc(C23CCN(CC2)Cc2cc(-c4ccc(C(F)(F)F)nn4)ccc23)cc1Cl
InChIInChI=1S/C23H18ClF4N3/c24-18-12-16(2-4-19(18)25)22-7-9-31(10-8-22)13-15-11-14(1-3-17(15)22)20-5-6-21(30-29-20)23(26,27)28/h1-6,11-12H,7-10,13H2
InChIKeyPUYNZNIAZURARP-UHFFFAOYSA-N
XLogP5.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.86
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 56848010
1-(3-Chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 56848420
1-(4-Chlorophenyl)-5-(6-methylpyridazin-3-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 68070069
1-(3,4-Dichlorophenyl)-5-pyridazin-3-yl-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 68070074
5-(4-Chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66763572
1-(4-Chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 66763718
9-Fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66963645
5-(4-Chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 66963717
9-Fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66963782
5-(4-Fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66963950
5-(2,6-Difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66964324
9-Fluoro-5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66964375

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848375) is 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is Fc1ccc(C23CCN(CC2)Cc2cc(-c4ccc(C(F)(F)F)nn4)ccc23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is PUYNZNIAZURARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3/c24-18-12-16(2-4-19(18)25)22-7-9-31(10-8-22)13-15-11-14(1-3-17(15)22)20-5-6-21(30-29-20)23(26,27)28/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 447.86 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56848375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).