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

C28H36F4O — CID 22383565

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

1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene (PubChem CID 22383565) has the molecular formula C28H36F4O and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene
• PubChem CID: 22383565
• Molecular Formula: C28H36F4O
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.27
• IUPAC Name: 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene
• SMILES: CCCCCCCC1CCC2CC(c3cc(F)c4cc(OC(F)(F)F)ccc4c3)CCC2C1
• InChI: InChI=1S/C28H36F4O/c1-2-3-4-5-6-7-19-8-9-21-15-22(11-10-20(21)14-19)24-16-23-12-13-25(33-28(30,31)32)18-26(23)27(29)17-24/h12-13,16-22H,2-11,14-15H2,1H3
• InChIKey: KXEGBEOEBIWWQX-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	9.54
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 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene?

The IUPAC name of 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene (CID 22383565) is 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene.

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

The canonical SMILES for 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene is CCCCCCCC1CCC2CC(c3cc(F)c4cc(OC(F)(F)F)ccc4c3)CCC2C1.

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

The InChIKey is KXEGBEOEBIWWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4O/c1-2-3-4-5-6-7-19-8-9-21-15-22(11-10-20(21)14-19)24-16-23-12-13-25(33-28(30,31)32)18-26(23)27(29)17-24/h12-13,16-22H,2-11,14-15H2,1H3.

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

1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene has a molecular weight of 464.59 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 22383565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).