7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C26H38F2 — CID 139865959

About 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865959) has the molecular formula C26H38F2 and a molecular weight of 388.59 g/mol. Its IUPAC name is 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865959
• Molecular Formula: C26H38F2
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.29
• IUPAC Name: 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3cc4c(c(F)c3F)CC(C)CC4)CCC2C1
• InChI: InChI=1S/C26H38F2/c1-3-4-5-6-18-8-10-20-15-21(12-11-19(20)14-18)24-16-22-9-7-17(2)13-23(22)25(27)26(24)28/h16-21H,3-15H2,1-2H3
• InChIKey: PRFTTZKWPVINGQ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	7.97
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 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865959) is 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC2CC(c3cc4c(c(F)c3F)CC(C)CC4)CCC2C1.

What is the InChIKey of 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is PRFTTZKWPVINGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2/c1-3-4-5-6-18-8-10-20-15-21(12-11-19(20)14-18)24-16-22-9-7-17(2)13-23(22)25(27)26(24)28/h16-21H,3-15H2,1-2H3.

What are the key properties of 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 388.59 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-2-methyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).