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

C25H34F4 — CID 54111365

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

1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 54111365) has the molecular formula C25H34F4 and a molecular weight of 410.54 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
• PubChem CID: 54111365
• Molecular Formula: C25H34F4
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.26
• IUPAC Name: 1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
• SMILES: FCCCC=CC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C25H34F4/c26-15-3-1-2-4-18-7-11-21(12-8-18)22-13-9-19(10-14-22)5-6-20-16-23(27)25(29)24(28)17-20/h2,4,16-19,21-22H,1,3,5-15H2
• InChIKey: NHILYCUZYQJWBA-UHFFFAOYSA-N
• XLogP: 7.96
• 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	7.96
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-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene (CID 54111365) is 1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene.

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

The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene is FCCCC=CC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CC1.

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

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

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

1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 410.54 g/mol, XLogP of 7.96, 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-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 54111365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).