6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene

C₂₈H₁₉F₉O — CID 118894608

About 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene

6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 118894608) has the molecular formula C₂₈H₁₉F₉O and a molecular weight of 542.44 g/mol. Its IUPAC name is 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene
• PubChem CID: 118894608
• Molecular Formula: C₂₈H₁₉F₉O
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.13
• IUPAC Name: 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene
• SMILES: CCCc1ccc(C(F)(F)Oc2ccc(CCc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1F
• InChI: InChI=1S/C28H19F9O/c1-2-3-16-7-9-19(25(33)24(16)32)28(36,37)38-18-8-6-15(20(29)13-18)5-4-14-10-17-12-22(31)26(34)27(35)23(17)21(30)11-14/h6-13H,2-5H2,1H3
• InChIKey: AZGZOAODDFYLSP-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene?

The IUPAC name of 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene (CID 118894608) is 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene?

The canonical SMILES for 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene is CCCc1ccc(C(F)(F)Oc2ccc(CCc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1F.

What is the InChIKey of 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene?

The InChIKey is AZGZOAODDFYLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F9O/c1-2-3-16-7-9-19(25(33)24(16)32)28(36,37)38-18-8-6-15(20(29)13-18)5-4-14-10-17-12-22(31)26(34)27(35)23(17)21(30)11-14/h6-13H,2-5H2,1H3.

What are the key properties of 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene?

6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 542.44 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 118894608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118894608 — identifiers, structure, computed properties (public domain)

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