1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene

C25H34F4 — CID 19695249

About 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene

1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene (PubChem CID 19695249) has the molecular formula C25H34F4 and a molecular weight of 410.54 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
• PubChem CID: 19695249
• Molecular Formula: C25H34F4
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.26
• IUPAC Name: 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
• SMILES: FCCC/C=C/C1CCC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C25H34F4/c26-15-3-1-2-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-16-23(27)25(29)24(28)17-22/h2,4,16-21H,1,3,5-15H2/b4-2+
• InChIKey: NBWPHAGLUJUDLR-DUXPYHPUSA-N
• XLogP: 8.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?

The IUPAC name of 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene (CID 19695249) is 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene.

What is the SMILES notation for 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?

The canonical SMILES for 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene is FCCC/C=C/C1CCC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.

What is the InChIKey of 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?

The InChIKey is NBWPHAGLUJUDLR-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H34F4/c26-15-3-1-2-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-16-23(27)25(29)24(28)17-22/h2,4,16-21H,1,3,5-15H2/b4-2+.

What are the key properties of 1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene?

1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene has a molecular weight of 410.54 g/mol, XLogP of 8.27, 8 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-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 19695249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).