6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene

C28H35F3 — CID 139868353

About 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene

6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene (PubChem CID 139868353) has the molecular formula C28H35F3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139868353
• Molecular Formula: C28H35F3
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.27
• IUPAC Name: 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene
• SMILES: CCC1CCC(C2CCC3CC(c4ccc5c(F)c(F)c(F)cc5c4)CCC3C2)CC1
• InChI: InChI=1S/C28H35F3/c1-2-17-3-5-18(6-4-17)19-7-8-21-14-22(10-9-20(21)13-19)23-11-12-25-24(15-23)16-26(29)28(31)27(25)30/h11-12,15-22H,2-10,13-14H2,1H3
• InChIKey: VZNRHEAMPRZXLN-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene (CID 139868353) is 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene.

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

The canonical SMILES for 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene is CCC1CCC(C2CCC3CC(c4ccc5c(F)c(F)c(F)cc5c4)CCC3C2)CC1.

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

The InChIKey is VZNRHEAMPRZXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3/c1-2-17-3-5-18(6-4-17)19-7-8-21-14-22(10-9-20(21)13-19)23-11-12-25-24(15-23)16-26(29)28(31)27(25)30/h11-12,15-22H,2-10,13-14H2,1H3.

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

6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene has a molecular weight of 428.58 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139868353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).