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

C26H37F3O — CID 139865562

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

6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865562) has the molecular formula C26H37F3O and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865562
• Molecular Formula: C26H37F3O
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.28
• IUPAC Name: 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCC1CCC2CC(C3CCc4c(ccc(OC(F)F)c4F)C3)CCC2C1
• InChI: InChI=1S/C26H37F3O/c1-2-3-4-5-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23-22(16-21)11-13-24(25(23)27)30-26(28)29/h11,13,17-21,26H,2-10,12,14-16H2,1H3
• InChIKey: BQEMFEYHLVTCKU-UHFFFAOYSA-N
• XLogP: 7.94
• 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	422.58
LogP ≤ 5	7.94
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 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865562) is 6-(difluoromethoxy)-5-fluoro-2-(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 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-(difluoromethoxy)-5-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC2CC(C3CCc4c(ccc(OC(F)F)c4F)C3)CCC2C1.

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

The InChIKey is BQEMFEYHLVTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3O/c1-2-3-4-5-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23-22(16-21)11-13-24(25(23)27)30-26(28)29/h11,13,17-21,26H,2-10,12,14-16H2,1H3.

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

6-(difluoromethoxy)-5-fluoro-2-(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 422.58 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethoxy)-5-fluoro-2-(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 139865562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).