2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene

C26H14F8 — CID 59247441

About 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene

2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene (PubChem CID 59247441) has the molecular formula C26H14F8 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
• PubChem CID: 59247441
• Molecular Formula: C26H14F8
• Molecular Weight: 478.38 g/mol
• Exact Mass: 478.10
• IUPAC Name: 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
• SMILES: CCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C26H14F8/c1-2-3-15-4-6-18(21(27)10-15)17-13-24(30)19(25(31)14-17)7-5-16-11-22(28)20(23(29)12-16)8-9-26(32,33)34/h4,6,10-14H,2-3H2,1H3
• InChIKey: JZDLCQCECBOEAG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene (CID 59247441) is 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?

The InChIKey is JZDLCQCECBOEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8/c1-2-3-15-4-6-18(21(27)10-15)17-13-24(30)19(25(31)14-17)7-5-16-11-22(28)20(23(29)12-16)8-9-26(32,33)34/h4,6,10-14H,2-3H2,1H3.

What are the key properties of 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene?

2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene has a molecular weight of 478.38 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene is sourced from PubChem (CID 59247441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).