2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C26H36F2 — CID 139868610

About 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868610) has the molecular formula C26H36F2 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868610
• Molecular Formula: C26H36F2
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.28
• IUPAC Name: 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/C1CCC(C2CCC3CC(c4cc(F)c(C)c(F)c4)CCC3C2)CC1
• InChI: InChI=1S/C26H36F2/c1-3-4-18-5-7-19(8-6-18)20-9-10-22-14-23(12-11-21(22)13-20)24-15-25(27)17(2)26(28)16-24/h3-4,15-16,18-23H,5-14H2,1-2H3/b4-3+
• InChIKey: AHZDZEPIEKXHEU-ONEGZZNKSA-N
• XLogP: 7.96
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	7.96
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 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868610) is 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC(C2CCC3CC(c4cc(F)c(C)c(F)c4)CCC3C2)CC1.

What is the InChIKey of 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is AHZDZEPIEKXHEU-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H36F2/c1-3-4-18-5-7-19(8-6-18)20-9-10-22-14-23(12-11-21(22)13-20)24-15-25(27)17(2)26(28)16-24/h3-4,15-16,18-23H,5-14H2,1-2H3/b4-3+.

What are the key properties of 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 386.57 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).