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

C31H31F3 — CID 139858932

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

1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139858932) has the molecular formula C31H31F3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139858932
• Molecular Formula: C31H31F3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.24
• IUPAC Name: 1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CC1
• InChI: InChI=1S/C31H31F3/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)16-17-26-18-19-28-27(20-26)21-29(32)31(34)30(28)33/h2-3,12-15,18-23H,4-11H2,1H3/b3-2+
• InChIKey: XSKHKVQAFJTUGO-NSCUHMNNSA-N
• XLogP: 8.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	8.75
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-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (CID 139858932) is 1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is C/C=C/CCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CC1.

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

The InChIKey is XSKHKVQAFJTUGO-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H31F3/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)16-17-26-18-19-28-27(20-26)21-29(32)31(34)30(28)33/h2-3,12-15,18-23H,4-11H2,1H3/b3-2+.

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

1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 460.58 g/mol, XLogP of 8.75, 6 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-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).