6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C27H15F7 — CID 139859161

About 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139859161) has the molecular formula C27H15F7 and a molecular weight of 472.40 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139859161
• Molecular Formula: C27H15F7
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.11
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
• SMILES: Cc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C27H15F7/c1-14-8-21(28)19(22(29)9-14)7-4-16-11-23(30)20(24(31)12-16)6-3-15-2-5-18-17(10-15)13-25(32)27(34)26(18)33/h2,5,8-13H,4,7H2,1H3
• InChIKey: AFACRFJBHKSZHV-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139859161) is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is Cc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The InChIKey is AFACRFJBHKSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F7/c1-14-8-21(28)19(22(29)9-14)7-4-16-11-23(30)20(24(31)12-16)6-3-15-2-5-18-17(10-15)13-25(32)27(34)26(18)33/h2,5,8-13H,4,7H2,1H3.

What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 472.40 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139859161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).