5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C29H30F6 — CID 15509288

About 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 15509288) has the molecular formula C29H30F6 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
• PubChem CID: 15509288
• Molecular Formula: C29H30F6
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.23
• IUPAC Name: 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
• SMILES: C=CC1CCC(/C=C/C2CCC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C29H30F6/c1-2-18-3-5-19(6-4-18)7-8-20-9-11-21(12-10-20)22-13-14-24(25(30)15-22)23-16-26(31)28(27(32)17-23)29(33,34)35/h2,7-8,13-21H,1,3-6,9-12H2/b8-7+
• InChIKey: XJSDLNAGFLDVHO-BQYQJAHWSA-N
• XLogP: 9.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

The IUPAC name of 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 15509288) is 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

What is the SMILES notation for 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

The canonical SMILES for 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene is C=CC1CCC(/C=C/C2CCC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

The InChIKey is XJSDLNAGFLDVHO-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H30F6/c1-2-18-3-5-19(6-4-18)7-8-20-9-11-21(12-10-20)22-13-14-24(25(30)15-22)23-16-26(31)28(27(32)17-23)29(33,34)35/h2,7-8,13-21H,1,3-6,9-12H2/b8-7+.

What are the key properties of 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 492.55 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 15509288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).