1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C26H17F7 — CID 59247240

About 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247240) has the molecular formula C26H17F7 and a molecular weight of 462.41 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
• PubChem CID: 59247240
• Molecular Formula: C26H17F7
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
• SMILES: C/C=C/CCc1ccc(-c2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C26H17F7/c1-2-3-4-5-16-6-8-19(22(27)12-16)17-7-9-20(23(28)13-17)18-14-24(29)21(25(30)15-18)10-11-26(31,32)33/h2-3,6-9,12-15H,4-5H2,1H3/b3-2+
• InChIKey: WMUYBDIZPIJONZ-NSCUHMNNSA-N
• XLogP: 8.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247240) is 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

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

The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is C/C=C/CCc1ccc(-c2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1.

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

The InChIKey is WMUYBDIZPIJONZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H17F7/c1-2-3-4-5-16-6-8-19(22(27)12-16)17-7-9-20(23(28)13-17)18-14-24(29)21(25(30)15-18)10-11-26(31,32)33/h2-3,6-9,12-15H,4-5H2,1H3/b3-2+.

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

1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 462.41 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).