7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene

C27H38F2 — CID 139864727

About 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene

7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864727) has the molecular formula C27H38F2 and a molecular weight of 400.60 g/mol. Its IUPAC name is 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139864727
• Molecular Formula: C27H38F2
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.29
• IUPAC Name: 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCC1CCc2cc(C3CCC4CC(/C=C/F)CCC4C3)c(F)cc2C1
• InChI: InChI=1S/C27H38F2/c1-2-3-4-5-19-6-9-23-17-26(27(29)18-25(23)15-19)24-11-10-21-14-20(12-13-28)7-8-22(21)16-24/h12-13,17-22,24H,2-11,14-16H2,1H3/b13-12+
• InChIKey: HPTUNYBVFIXCNW-OUKQBFOZSA-N
• XLogP: 8.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene (CID 139864727) is 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCc2cc(C3CCC4CC(/C=C/F)CCC4C3)c(F)cc2C1.

What is the InChIKey of 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is HPTUNYBVFIXCNW-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H38F2/c1-2-3-4-5-19-6-9-23-17-26(27(29)18-25(23)15-19)24-11-10-21-14-20(12-13-28)7-8-22(21)16-24/h12-13,17-22,24H,2-11,14-16H2,1H3/b13-12+.

What are the key properties of 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene?

7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.60 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).