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

C28H40F4 — CID 139866001

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

5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139866001) has the molecular formula C28H40F4 and a molecular weight of 452.62 g/mol. Its IUPAC name is 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139866001
• Molecular Formula: C28H40F4
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.31
• IUPAC Name: 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCC2CC(C3CCc4c(ccc(C(F)(F)F)c4F)C3)CCC2C1
• InChI: InChI=1S/C28H40F4/c1-2-3-4-5-6-7-19-8-9-21-17-22(11-10-20(21)16-19)23-12-14-25-24(18-23)13-15-26(27(25)29)28(30,31)32/h13,15,19-23H,2-12,14,16-18H2,1H3
• InChIKey: ZXHNSJUPFVIAKM-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	9.14
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 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (CID 139866001) is 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCC2CC(C3CCc4c(ccc(C(F)(F)F)c4F)C3)CCC2C1.

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

The InChIKey is ZXHNSJUPFVIAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F4/c1-2-3-4-5-6-7-19-8-9-21-17-22(11-10-20(21)16-19)23-12-14-25-24(18-23)13-15-26(27(25)29)28(30,31)32/h13,15,19-23H,2-12,14,16-18H2,1H3.

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

5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 452.62 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139866001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).