2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene

C28H31F11O2 — CID 87738995

About 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene

2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene (PubChem CID 87738995) has the molecular formula C28H31F11O2 and a molecular weight of 608.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene
• PubChem CID: 87738995
• Molecular Formula: C28H31F11O2
• Molecular Weight: 608.53 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene
• SMILES: CCCCCCCCOc1ccc(-c2ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(F)c1F
• InChI: InChI=1S/C28H31F11O2/c1-2-3-4-5-6-8-18-41-22-15-14-21(23(29)24(22)30)19-10-12-20(13-11-19)40-17-9-7-16-25(31,32)26(33,34)27(35,36)28(37,38)39/h10-15H,2-9,16-18H2,1H3
• InChIKey: QZPJEVPHPQEDMA-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene (CID 87738995) is 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene?

The canonical SMILES for 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene?

The InChIKey is QZPJEVPHPQEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F11O2/c1-2-3-4-5-6-8-18-41-22-15-14-21(23(29)24(22)30)19-10-12-20(13-11-19)40-17-9-7-16-25(31,32)26(33,34)27(35,36)28(37,38)39/h10-15H,2-9,16-18H2,1H3.

What are the key properties of 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene?

2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene has a molecular weight of 608.53 g/mol, XLogP of 10.39, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene is sourced from PubChem (CID 87738995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).