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

C34H13F11O — CID 138459210

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

6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459210) has the molecular formula C34H13F11O and a molecular weight of 646.46 g/mol. Its IUPAC name is 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138459210
• Molecular Formula: C34H13F11O
• Molecular Weight: 646.46 g/mol
• Exact Mass: 646.08
• IUPAC Name: 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Fc1ccccc1C#Cc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C34H13F11O/c35-26-4-2-1-3-19(26)6-5-18-13-29(38)31(30(39)14-18)34(44,45)46-22-8-10-23(28(37)17-22)20-7-9-24-21(15-20)16-27(36)25(32(24)40)11-12-33(41,42)43/h1-4,7-10,13-17H
• InChIKey: LOGMKJJJZILYDF-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.46
LogP ≤ 5	9.78
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-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459210) is 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

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

The canonical SMILES for 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Fc1ccccc1C#Cc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1.

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

The InChIKey is LOGMKJJJZILYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H13F11O/c35-26-4-2-1-3-19(26)6-5-18-13-29(38)31(30(39)14-18)34(44,45)46-22-8-10-23(28(37)17-22)20-7-9-24-21(15-20)16-27(36)25(32(24)40)11-12-33(41,42)43/h1-4,7-10,13-17H.

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

6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 646.46 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).