5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene

C32H47F3 — CID 139866393

About 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene

5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139866393) has the molecular formula C32H47F3 and a molecular weight of 488.72 g/mol. Its IUPAC name is 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139866393
• Molecular Formula: C32H47F3
• Molecular Weight: 488.72 g/mol
• Exact Mass: 488.36
• IUPAC Name: 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCC1CCC(C2CCC3CC(C4CCc5c(cc(F)c(F)c5F)C4)CCC3C2)CC1
• InChI: InChI=1S/C32H47F3/c1-2-3-4-5-6-21-7-9-22(10-8-21)23-11-12-25-18-26(14-13-24(25)17-23)27-15-16-29-28(19-27)20-30(33)32(35)31(29)34/h20-27H,2-19H2,1H3
• InChIKey: JEIUSJKUDZHBNS-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.72
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 139866393) is 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC(C2CCC3CC(C4CCc5c(cc(F)c(F)c5F)C4)CCC3C2)CC1.

What is the InChIKey of 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is JEIUSJKUDZHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F3/c1-2-3-4-5-6-21-7-9-22(10-8-21)23-11-12-25-18-26(14-13-24(25)17-23)27-15-16-29-28(19-27)20-30(33)32(35)31(29)34/h20-27H,2-19H2,1H3.

What are the key properties of 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?

5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 488.72 g/mol, XLogP of 9.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139866393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).