bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine

C81H97BBr4F6N20O10 — CID 161488261

About bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine

bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine (PubChem CID 161488261) has the molecular formula C81H97BBr4F6N20O10 and a molecular weight of 1955.21 g/mol. Its IUPAC name is bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine.

Molecular Properties

• Compound Name: bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
• PubChem CID: 161488261
• Molecular Formula: C81H97BBr4F6N20O10
• Molecular Weight: 1955.21 g/mol
• Exact Mass: 1950.44
• IUPAC Name: bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
• SMILES: Brc1ncn[nH]1.C1CCN(C2COC2)CC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.Fc1ccc(-n2cnc(Br)n2)cc1F.Fc1ccc(-n2cnc(Br)n2)cc1F.OB(O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C14H19N3O3.2C14H21N3O.2C8H4BrF2N3.C8H15NO.C7H6BrNO2.C6H5BF2O2.C2H2BrN3/c1-11-6-12(8-13(7-11)17(18)19)15-2-4-16(5-3-15)14-9-20-10-14;2*1-11-6-12(15)8-13(7-11)16-2-4-17(5-3-16)14-9-18-10-14;2*9-8-12-4-14(13-8)5-1-2-6(10)7(11)3-5;1-2-4-9(5-3-1)8-6-10-7-8;1-5-2-6(8)4-7(3-5)9(10)11;8-5-2-1-4(7(10)11)3-6(5)9;3-2-4-1-5-6-2/h6-8,14H,2-5,9-10H2,1H3;2*6-8,14H,2-5,9-10,15H2,1H3;2*1-4H;8H,1-7H2;2-4H,1H3;1-3,10-11H;1H,(H,4,5,6)
• InChIKey: WFGKIRSMYTWUBM-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 341.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.21
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine?

The IUPAC name of bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine (CID 161488261) is bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine.

What is the SMILES notation for bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine?

The canonical SMILES for bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine is Brc1ncn[nH]1.C1CCN(C2COC2)CC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.Fc1ccc(-n2cnc(Br)n2)cc1F.Fc1ccc(-n2cnc(Br)n2)cc1F.OB(O)c1ccc(F)c(F)c1.

What is the InChIKey of bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine?

The InChIKey is WFGKIRSMYTWUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.2C14H21N3O.2C8H4BrF2N3.C8H15NO.C7H6BrNO2.C6H5BF2O2.C2H2BrN3/c1-11-6-12(8-13(7-11)17(18)19)15-2-4-16(5-3-15)14-9-20-10-14;2*1-11-6-12(15)8-13(7-11)16-2-4-17(5-3-16)14-9-18-10-14;2*9-8-12-4-14(13-8)5-1-2-6(10)7(11)3-5;1-2-4-9(5-3-1)8-6-10-7-8;1-5-2-6(8)4-7(3-5)9(10)11;8-5-2-1-4(7(10)11)3-6(5)9;3-2-4-1-5-6-2/h6-8,14H,2-5,9-10H2,1H3;2*6-8,14H,2-5,9-10,15H2,1H3;2*1-4H;8H,1-7H2;2-4H,1H3;1-3,10-11H;1H,(H,4,5,6).

What are the key properties of bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine?

bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine has a molecular weight of 1955.21 g/mol, XLogP of 11.98, 12 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 161488261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).