6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene

C25H30F4 — CID 20808156

About 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene

6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 20808156) has the molecular formula C25H30F4 and a molecular weight of 406.51 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

• Compound Name: 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene
• PubChem CID: 20808156
• Molecular Formula: C25H30F4
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.23
• IUPAC Name: 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene
• SMILES: CCCCC[C@@H]1CC[C@@H]2CC(c3cc(F)c4c(F)c(F)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C25H30F4/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20-14-22(27)24(28)25(29)23(20)21(26)13-19/h12-18H,2-11H2,1H3/t15-,16?,17-,18?/m1/s1
• InChIKey: BZSCDCBCDNNBIF-RZZCCWGQSA-N
• XLogP: 8.28
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	8.28
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 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene?

The IUPAC name of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene (CID 20808156) is 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene.

What is the SMILES notation for 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene?

The canonical SMILES for 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene is CCCCC[C@@H]1CC[C@@H]2CC(c3cc(F)c4c(F)c(F)c(F)cc4c3)CCC2C1.

What is the InChIKey of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene?

The InChIKey is BZSCDCBCDNNBIF-RZZCCWGQSA-N. The full InChI is InChI=1S/C25H30F4/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20-14-22(27)24(28)25(29)23(20)21(26)13-19/h12-18H,2-11H2,1H3/t15-,16?,17-,18?/m1/s1.

What are the key properties of 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene?

6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 406.51 g/mol, XLogP of 8.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 20808156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).