1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane

C6Br2F12O3 — CID 71437009

About 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane

1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane (PubChem CID 71437009) has the molecular formula C6Br2F12O3 and a molecular weight of 507.85 g/mol. Its IUPAC name is 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane.

Molecular Properties

• Compound Name: 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane
• PubChem CID: 71437009
• Molecular Formula: C6Br2F12O3
• Molecular Weight: 507.85 g/mol
• Exact Mass: 505.80
• IUPAC Name: 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane
• SMILES: FC(F)(Br)OC(F)(F)C(F)(F)OOC(F)(F)C(F)(F)C(F)(F)Br
• InChI: InChI=1S/C6Br2F12O3/c7-2(11,12)1(9,10)3(13,14)22-23-5(17,18)4(15,16)21-6(8,19)20
• InChIKey: PCVZJBBLZWMNMY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.85
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane?

The IUPAC name of 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane (CID 71437009) is 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane.

What is the SMILES notation for 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane?

The canonical SMILES for 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane is FC(F)(Br)OC(F)(F)C(F)(F)OOC(F)(F)C(F)(F)C(F)(F)Br.

What is the InChIKey of 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane?

The InChIKey is PCVZJBBLZWMNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br2F12O3/c7-2(11,12)1(9,10)3(13,14)22-23-5(17,18)4(15,16)21-6(8,19)20.

What are the key properties of 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane?

1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane has a molecular weight of 507.85 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-[2-[bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethyl]peroxy-1,1,2,2,3,3-hexafluoropropane is sourced from PubChem (CID 71437009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).