6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene

C28H18F8O2 — CID 139872172

About 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene

6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139872172) has the molecular formula C28H18F8O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
• PubChem CID: 139872172
• Molecular Formula: C28H18F8O2
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.12
• IUPAC Name: 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
• SMILES: C=CCOc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C28H18F8O2/c1-2-9-37-19-13-21(29)25(22(30)14-19)18-7-8-20-17(12-18)6-5-16(26(20)33)4-3-15-10-23(31)27(24(32)11-15)38-28(34,35)36/h2,5-8,10-14H,1,3-4,9H2
• InChIKey: HYSRHQBWNMYUPI-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?

The IUPAC name of 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene (CID 139872172) is 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene.

What is the SMILES notation for 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?

The canonical SMILES for 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene is C=CCOc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?

The InChIKey is HYSRHQBWNMYUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8O2/c1-2-9-37-19-13-21(29)25(22(30)14-19)18-7-8-20-17(12-18)6-5-16(26(20)33)4-3-15-10-23(31)27(24(32)11-15)38-28(34,35)36/h2,5-8,10-14H,1,3-4,9H2.

What are the key properties of 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?

6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 538.43 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139872172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).