2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane

C30H28F6O — CID 138459162

About 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane

2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane (PubChem CID 138459162) has the molecular formula C30H28F6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane.

Molecular Properties

• Compound Name: 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane
• PubChem CID: 138459162
• Molecular Formula: C30H28F6O
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane
• SMILES: Fc1cc2cc(C#CC3CCC4CC(C5CCCCO5)CCC4C3)cc(F)c2c(F)c1C#CC(F)(F)F
• InChI: InChI=1S/C30H28F6O/c31-25-17-23-14-19(15-26(32)28(23)29(33)24(25)10-11-30(34,35)36)5-4-18-6-7-21-16-22(9-8-20(21)13-18)27-3-1-2-12-37-27/h14-15,17-18,20-22,27H,1-3,6-9,12-13,16H2
• InChIKey: ZFYYIWDURRHHFI-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane?

The IUPAC name of 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane (CID 138459162) is 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane.

What is the SMILES notation for 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane?

The canonical SMILES for 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane is Fc1cc2cc(C#CC3CCC4CC(C5CCCCO5)CCC4C3)cc(F)c2c(F)c1C#CC(F)(F)F.

What is the InChIKey of 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane?

The InChIKey is ZFYYIWDURRHHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6O/c31-25-17-23-14-19(15-26(32)28(23)29(33)24(25)10-11-30(34,35)36)5-4-18-6-7-21-16-22(9-8-20(21)13-18)27-3-1-2-12-37-27/h14-15,17-18,20-22,27H,1-3,6-9,12-13,16H2.

What are the key properties of 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane?

2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane has a molecular weight of 518.54 g/mol, XLogP of 7.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane is sourced from PubChem (CID 138459162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).