6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C36H13F11O — CID 138459065

About 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459065) has the molecular formula C36H13F11O and a molecular weight of 670.48 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138459065
• Molecular Formula: C36H13F11O
• Molecular Weight: 670.48 g/mol
• Exact Mass: 670.08
• IUPAC Name: 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Fc1ccccc1C#Cc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H13F11O/c37-28-4-2-1-3-22(28)8-5-20-6-9-23(29(38)15-20)10-7-21-16-31(40)33(32(41)17-21)36(46,47)48-25-11-12-26-24(18-25)19-30(39)27(34(26)42)13-14-35(43,44)45/h1-4,6,9,11-12,15-19H
• InChIKey: UNEAFWHHQYABOL-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.48
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459065) is 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Fc1ccccc1C#Cc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is UNEAFWHHQYABOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H13F11O/c37-28-4-2-1-3-22(28)8-5-20-6-9-23(29(38)15-20)10-7-21-16-31(40)33(32(41)17-21)36(46,47)48-25-11-12-26-24(18-25)19-30(39)27(34(26)42)13-14-35(43,44)45/h1-4,6,9,11-12,15-19H.

What are the key properties of 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 670.48 g/mol, XLogP of 9.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).