7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene

C25H17F7O — CID 139960554

About 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene

7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene (PubChem CID 139960554) has the molecular formula C25H17F7O and a molecular weight of 466.40 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene.

Molecular Properties

• Compound Name: 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene
• PubChem CID: 139960554
• Molecular Formula: C25H17F7O
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.12
• IUPAC Name: 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene
• SMILES: CCc1ccc(C2=Cc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)c(F)c1
• InChI: InChI=1S/C25H17F7O/c1-2-13-3-6-17(20(26)9-13)14-4-7-18-15(10-14)5-8-19(23(18)29)16-11-21(27)24(22(28)12-16)33-25(30,31)32/h3,5-6,8-12H,2,4,7H2,1H3
• InChIKey: AAGXMGYOVYYVGQ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene?

The IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene (CID 139960554) is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene.

What is the SMILES notation for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene?

The canonical SMILES for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene is CCc1ccc(C2=Cc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)c(F)c1.

What is the InChIKey of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene?

The InChIKey is AAGXMGYOVYYVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7O/c1-2-13-3-6-17(20(26)9-13)14-4-7-18-15(10-14)5-8-19(23(18)29)16-11-21(27)24(22(28)12-16)33-25(30,31)32/h3,5-6,8-12H,2,4,7H2,1H3.

What are the key properties of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene?

7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene has a molecular weight of 466.40 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139960554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).