3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine

C43H44BrCl2F10N13O4 — CID 158456917

About 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine

3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 158456917) has the molecular formula C43H44BrCl2F10N13O4 and a molecular weight of 1147.70 g/mol. Its IUPAC name is 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
• PubChem CID: 158456917
• Molecular Formula: C43H44BrCl2F10N13O4
• Molecular Weight: 1147.70 g/mol
• Exact Mass: 1145.20
• IUPAC Name: 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
• SMILES: Cc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)C(F)(F)F)n2)o1.Cc1nnc(N2CC3CCC(C2)C3N)o1.FC(F)(F)C(F)(F)Cn1nc(Br)nc1Oc1cccc(Cl)c1
• InChI: InChI=1S/C22H22ClF5N6O2.C11H6BrClF5N3O.C10H16N4O/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(36-16-4-2-3-15(23)7-16)34(32-18)11-21(24,25)22(26,27)28;12-8-19-9(22-7-3-1-2-6(13)4-7)21(20-8)5-10(14,15)11(16,17)18;1-6-12-13-10(15-6)14-4-7-2-3-8(5-14)9(7)11/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1-4H,5H2;7-9H,2-5,11H2,1H3
• InChIKey: HERMJWDIXYPSDD-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 190.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.70
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?

The IUPAC name of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine (CID 158456917) is 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine.

What is the SMILES notation for 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?

The canonical SMILES for 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine is Cc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)C(F)(F)F)n2)o1.Cc1nnc(N2CC3CCC(C2)C3N)o1.FC(F)(F)C(F)(F)Cn1nc(Br)nc1Oc1cccc(Cl)c1.

What is the InChIKey of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?

The InChIKey is HERMJWDIXYPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N6O2.C11H6BrClF5N3O.C10H16N4O/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(36-16-4-2-3-15(23)7-16)34(32-18)11-21(24,25)22(26,27)28;12-8-19-9(22-7-3-1-2-6(13)4-7)21(20-8)5-10(14,15)11(16,17)18;1-6-12-13-10(15-6)14-4-7-2-3-8(5-14)9(7)11/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1-4H,5H2;7-9H,2-5,11H2,1H3.

What are the key properties of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?

3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 1147.70 g/mol, XLogP of 10.55, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazole;2-[8-[[5-(3-chlorophenoxy)-1-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole;3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 158456917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).