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

C34H41F3 — CID 139861400

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

1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene (PubChem CID 139861400) has the molecular formula C34H41F3 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene.

Molecular Properties

• Compound Name: 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
• PubChem CID: 139861400
• Molecular Formula: C34H41F3
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.32
• IUPAC Name: 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
• SMILES: C/C=C/CCC1CCC(CCc2ccc(-c3cc4ccc(CCCCC)c(F)c4c(F)c3F)cc2)CC1
• InChI: InChI=1S/C34H41F3/c1-3-5-7-9-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)30-23-29-22-21-28(10-8-6-4-2)32(35)31(29)34(37)33(30)36/h3,5,17-25H,4,6-16H2,1-2H3/b5-3+
• InChIKey: KACKLLYTXUZAQD-HWKANZROSA-N
• XLogP: 10.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	10.75
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene (CID 139861400) is 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene.

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

The canonical SMILES for 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene is C/C=C/CCC1CCC(CCc2ccc(-c3cc4ccc(CCCCC)c(F)c4c(F)c3F)cc2)CC1.

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

The InChIKey is KACKLLYTXUZAQD-HWKANZROSA-N. The full InChI is InChI=1S/C34H41F3/c1-3-5-7-9-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)30-23-29-22-21-28(10-8-6-4-2)32(35)31(29)34(37)33(30)36/h3,5,17-25H,4,6-16H2,1-2H3/b5-3+.

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

1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene has a molecular weight of 506.70 g/mol, XLogP of 10.75, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene is sourced from PubChem (CID 139861400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).