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

C26H32F4O — CID 22383280

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

7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22383280) has the molecular formula C26H32F4O and a molecular weight of 436.53 g/mol. Its IUPAC name is 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22383280
• Molecular Formula: C26H32F4O
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.24
• IUPAC Name: 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: CCCCCC1CCC2CC(c3cc(F)c4cc(OC(F)F)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H32F4O/c1-2-3-4-5-16-6-7-18-11-19(9-8-17(18)10-16)20-12-21-14-24(28)25(31-26(29)30)15-22(21)23(27)13-20/h12-19,26H,2-11H2,1H3
• InChIKey: ZFGLMUIFWNOGBJ-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22383280) is 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is CCCCCC1CCC2CC(c3cc(F)c4cc(OC(F)F)c(F)cc4c3)CCC2C1.

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

The InChIKey is ZFGLMUIFWNOGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4O/c1-2-3-4-5-16-6-7-18-11-19(9-8-17(18)10-16)20-12-21-14-24(28)25(31-26(29)30)15-22(21)23(27)13-20/h12-19,26H,2-11H2,1H3.

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

7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 436.53 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22383280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).