3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C30H27BrF6N8O2 — CID 159870844

About 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 159870844) has the molecular formula C30H27BrF6N8O2 and a molecular weight of 725.49 g/mol. Its IUPAC name is 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• PubChem CID: 159870844
• Molecular Formula: C30H27BrF6N8O2
• Molecular Weight: 725.49 g/mol
• Exact Mass: 724.13
• IUPAC Name: 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• SMILES: C=Cc1cc2c(cc1C(F)(F)F)nc(NCCCO)c1nccn12.OCCCNc1nc2cc(C(F)(F)F)c(Br)cc2n2ccnc12
• InChI: InChI=1S/C16H15F3N4O.C14H12BrF3N4O/c1-2-10-8-13-12(9-11(10)16(17,18)19)22-14(20-4-3-7-24)15-21-5-6-23(13)15;15-9-7-11-10(6-8(9)14(16,17)18)21-12(19-2-1-5-23)13-20-3-4-22(11)13/h2,5-6,8-9,24H,1,3-4,7H2,(H,20,22);3-4,6-7,23H,1-2,5H2,(H,19,21)
• InChIKey: NSHZKMDTSXJOMZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 124.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.49
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The IUPAC name of 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 159870844) is 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is C=Cc1cc2c(cc1C(F)(F)F)nc(NCCCO)c1nccn12.OCCCNc1nc2cc(C(F)(F)F)c(Br)cc2n2ccnc12.

What is the InChIKey of 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The InChIKey is NSHZKMDTSXJOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O.C14H12BrF3N4O/c1-2-10-8-13-12(9-11(10)16(17,18)19)22-14(20-4-3-7-24)15-21-5-6-23(13)15;15-9-7-11-10(6-8(9)14(16,17)18)21-12(19-2-1-5-23)13-20-3-4-22(11)13/h2,5-6,8-9,24H,1,3-4,7H2,(H,20,22);3-4,6-7,23H,1-2,5H2,(H,19,21).

What are the key properties of 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 725.49 g/mol, XLogP of 6.80, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 159870844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).