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

C28H35F5 — CID 22384613

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

1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene (PubChem CID 22384613) has the molecular formula C28H35F5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene.

Molecular Properties

• Compound Name: 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
• PubChem CID: 22384613
• Molecular Formula: C28H35F5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.27
• IUPAC Name: 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
• SMILES: CCCCCCCC1CCC2CC(c3cc4cccc(F)c4c(F)c3C(F)(F)F)CCC2C1
• InChI: InChI=1S/C28H35F5/c1-2-3-4-5-6-8-18-11-12-20-16-21(14-13-19(20)15-18)23-17-22-9-7-10-24(29)25(22)27(30)26(23)28(31,32)33/h7,9-10,17-21H,2-6,8,11-16H2,1H3
• InChIKey: ICIIRMGYPBAHBF-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	9.80
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 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene?

The IUPAC name of 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene (CID 22384613) is 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene.

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

The canonical SMILES for 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene is CCCCCCCC1CCC2CC(c3cc4cccc(F)c4c(F)c3C(F)(F)F)CCC2C1.

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

The InChIKey is ICIIRMGYPBAHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F5/c1-2-3-4-5-6-8-18-11-12-20-16-21(14-13-19(20)15-18)23-17-22-9-7-10-24(29)25(22)27(30)26(23)28(31,32)33/h7,9-10,17-21H,2-6,8,11-16H2,1H3.

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

1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene has a molecular weight of 466.58 g/mol, XLogP of 9.80, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 22384613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).