[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate

C25H32Br2F2N6O2 — CID 44560540

About [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate (PubChem CID 44560540) has the molecular formula C25H32Br2F2N6O2 and a molecular weight of 646.38 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate
• PubChem CID: 44560540
• Molecular Formula: C25H32Br2F2N6O2
• Molecular Weight: 646.38 g/mol
• Exact Mass: 644.09
• IUPAC Name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate
• SMILES: O=C(OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(Br)CCCCCCCCCCBr
• InChI: InChI=1S/C25H32Br2F2N6O2/c26-12-8-6-4-2-1-3-5-7-9-22(27)24(36)37-25(14-34-18-30-16-32-34,15-35-19-31-17-33-35)21-11-10-20(28)13-23(21)29/h10-11,13,16-19,22H,1-9,12,14-15H2
• InChIKey: YQNOLMMJKGFILJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.38
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate?

The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate (CID 44560540) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate.

What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate?

The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate is O=C(OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(Br)CCCCCCCCCCBr.

What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate?

The InChIKey is YQNOLMMJKGFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Br2F2N6O2/c26-12-8-6-4-2-1-3-5-7-9-22(27)24(36)37-25(14-34-18-30-16-32-34,15-35-19-31-17-33-35)21-11-10-20(28)13-23(21)29/h10-11,13,16-19,22H,1-9,12,14-15H2.

What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate?

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate has a molecular weight of 646.38 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate is sourced from PubChem (CID 44560540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).