1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene

C24H26Br2F2N6O2 — CID 167533396

About 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene

1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene (PubChem CID 167533396) has the molecular formula C24H26Br2F2N6O2 and a molecular weight of 628.32 g/mol. Its IUPAC name is 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene.

Molecular Properties

• Compound Name: 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene
• PubChem CID: 167533396
• Molecular Formula: C24H26Br2F2N6O2
• Molecular Weight: 628.32 g/mol
• Exact Mass: 626.05
• IUPAC Name: 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene
• SMILES: C#CCOCc1ccc(Br)cc1.FCCn1cc(COCc2ccc(Br)cc2)nn1.[N-]=[N+]=NCCF
• InChI: InChI=1S/C12H13BrFN3O.C10H9BrO.C2H4FN3/c13-11-3-1-10(2-4-11)8-18-9-12-7-17(6-5-14)16-15-12;1-2-7-12-8-9-3-5-10(11)6-4-9;3-1-2-5-6-4/h1-4,7H,5-6,8-9H2;1,3-6H,7-8H2;1-2H2
• InChIKey: AGOVLQOOBPQNFF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 97.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.32
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene?

The IUPAC name of 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene (CID 167533396) is 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene.

What is the SMILES notation for 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene?

The canonical SMILES for 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene is C#CCOCc1ccc(Br)cc1.FCCn1cc(COCc2ccc(Br)cc2)nn1.[N-]=[N+]=NCCF.

What is the InChIKey of 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene?

The InChIKey is AGOVLQOOBPQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O.C10H9BrO.C2H4FN3/c13-11-3-1-10(2-4-11)8-18-9-12-7-17(6-5-14)16-15-12;1-2-7-12-8-9-3-5-10(11)6-4-9;3-1-2-5-6-4/h1-4,7H,5-6,8-9H2;1,3-6H,7-8H2;1-2H2.

What are the key properties of 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene?

1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene has a molecular weight of 628.32 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene is sourced from PubChem (CID 167533396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).