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

C30H46F2 — CID 139864729

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

7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864729) has the molecular formula C30H46F2 and a molecular weight of 444.69 g/mol. Its IUPAC name is 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139864729
• Molecular Formula: C30H46F2
• Molecular Weight: 444.69 g/mol
• Exact Mass: 444.36
• IUPAC Name: 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCC)CC4)CCC2C1
• InChI: InChI=1S/C30H46F2/c1-3-5-6-7-8-10-22-11-13-24-19-25(16-15-23(24)17-22)28-20-26-14-12-21(9-4-2)18-27(26)29(31)30(28)32/h20-25H,3-19H2,1-2H3
• InChIKey: KMVKDKBGSNQRSR-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.69
LogP ≤ 5	9.53
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-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 139864729) is 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCC)CC4)CCC2C1.

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

The InChIKey is KMVKDKBGSNQRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2/c1-3-5-6-7-8-10-22-11-13-24-19-25(16-15-23(24)17-22)28-20-26-14-12-21(9-4-2)18-27(26)29(31)30(28)32/h20-25H,3-19H2,1-2H3.

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

7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 444.69 g/mol, XLogP of 9.53, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).