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

C26H33F3O — CID 22383660

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

2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22383660) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22383660
• Molecular Formula: C26H33F3O
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.25
• IUPAC Name: 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc4cc(OC(F)F)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H33F3O/c1-2-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-22-16-25(30-26(28)29)24(27)15-23(22)14-21/h10-11,14-20,26H,2-9,12-13H2,1H3
• InChIKey: DXWDFKQHXYNQGT-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	8.46
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 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22383660) is 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is CCCCCC1CCC2CC(c3ccc4cc(OC(F)F)c(F)cc4c3)CCC2C1.

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

The InChIKey is DXWDFKQHXYNQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-2-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-22-16-25(30-26(28)29)24(27)15-23(22)14-21/h10-11,14-20,26H,2-9,12-13H2,1H3.

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

2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 418.54 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22383660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).