3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene

C31H33F3 — CID 139861882

About 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene

3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene (PubChem CID 139861882) has the molecular formula C31H33F3 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene.

Molecular Properties

• Compound Name: 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene
• PubChem CID: 139861882
• Molecular Formula: C31H33F3
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.25
• IUPAC Name: 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene
• SMILES: C=Cc1cc2ccc(-c3ccc(CCC4CCC(CC/C=C/C)CC4)cc3)c(F)c2c(F)c1F
• InChI: InChI=1S/C31H33F3/c1-3-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-25(17-15-23)27-19-18-26-20-24(4-2)29(32)31(34)28(26)30(27)33/h3-5,14-22H,2,6-13H2,1H3/b5-3+
• InChIKey: BYYDNKRXSKEOGF-HWKANZROSA-N
• XLogP: 9.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	9.66
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 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene?

The IUPAC name of 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene (CID 139861882) is 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene.

What is the SMILES notation for 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene?

The canonical SMILES for 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene is C=Cc1cc2ccc(-c3ccc(CCC4CCC(CC/C=C/C)CC4)cc3)c(F)c2c(F)c1F.

What is the InChIKey of 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene?

The InChIKey is BYYDNKRXSKEOGF-HWKANZROSA-N. The full InChI is InChI=1S/C31H33F3/c1-3-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-25(17-15-23)27-19-18-26-20-24(4-2)29(32)31(34)28(26)30(27)33/h3-5,14-22H,2,6-13H2,1H3/b5-3+.

What are the key properties of 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene?

3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene has a molecular weight of 462.60 g/mol, XLogP of 9.66, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene is sourced from PubChem (CID 139861882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).