1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene

C25H18F4 — CID 139799028

About 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene (PubChem CID 139799028) has the molecular formula C25H18F4 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
• PubChem CID: 139799028
• Molecular Formula: C25H18F4
• Molecular Weight: 394.41 g/mol
• Exact Mass: 394.13
• IUPAC Name: 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C25H18F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-21(22(26)14-19)20-15-23(27)25(29)24(28)16-20/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+
• InChIKey: VERXRWDMARVZHM-NSCUHMNNSA-N
• XLogP: 6.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.41
LogP ≤ 5	6.82
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene (CID 139799028) is 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene.

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

The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene is C/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.

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

The InChIKey is VERXRWDMARVZHM-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H18F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-21(22(26)14-19)20-15-23(27)25(29)24(28)16-20/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+.

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

1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene has a molecular weight of 394.41 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 139799028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).