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

C26H30F6 — CID 22384419

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

1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene (PubChem CID 22384419) has the molecular formula C26H30F6 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene.

Molecular Properties

• Compound Name: 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
• PubChem CID: 22384419
• Molecular Formula: C26H30F6
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.23
• IUPAC Name: 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene
• SMILES: CCCCCC1CCC2CC(c3cc4cc(F)cc(F)c4c(F)c3C(F)(F)F)CCC2C1
• InChI: InChI=1S/C26H30F6/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)21-13-19-12-20(27)14-22(28)23(19)25(29)24(21)26(30,31)32/h12-18H,2-11H2,1H3
• InChIKey: LNULNQQBQNDJMH-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	9.16
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 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene?

The IUPAC name of 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene (CID 22384419) is 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene.

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

The canonical SMILES for 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene is CCCCCC1CCC2CC(c3cc4cc(F)cc(F)c4c(F)c3C(F)(F)F)CCC2C1.

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

The InChIKey is LNULNQQBQNDJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)21-13-19-12-20(27)14-22(28)23(19)25(29)24(21)26(30,31)32/h12-18H,2-11H2,1H3.

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

1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene has a molecular weight of 456.51 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6,8-trifluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 22384419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).