1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene

C29H21F3 — CID 139857279

About 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene

1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139857279) has the molecular formula C29H21F3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139857279
• Molecular Formula: C29H21F3
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.16
• IUPAC Name: 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1
• InChI: InChI=1S/C29H21F3/c1-2-3-4-5-20-8-13-23(14-9-20)24-15-10-21(11-16-24)6-7-22-12-17-26-25(18-22)19-27(30)29(32)28(26)31/h2-3,8-19H,4-5H2,1H3/b3-2+
• InChIKey: UFDQAGNUASFEQT-NSCUHMNNSA-N
• XLogP: 7.83
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	7.83
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-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene (CID 139857279) is 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?

The canonical SMILES for 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1.

What is the InChIKey of 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?

The InChIKey is UFDQAGNUASFEQT-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H21F3/c1-2-3-4-5-20-8-13-23(14-9-20)24-15-10-21(11-16-24)6-7-22-12-17-26-25(18-22)19-27(30)29(32)28(26)31/h2-3,8-19H,4-5H2,1H3/b3-2+.

What are the key properties of 1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?

1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 426.48 g/mol, XLogP of 7.83, 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-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).