2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

C25H19F7O — CID 139852049

About 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852049) has the molecular formula C25H19F7O and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852049
• Molecular Formula: C25H19F7O
• Molecular Weight: 468.41 g/mol
• Exact Mass: 468.13
• IUPAC Name: 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCc1ccc(C2CCc3c(F)c(-c4ccc(OC(F)(F)F)cc4)c(F)c(F)c3C2)c(F)c1
• InChI: InChI=1S/C25H19F7O/c1-2-13-3-9-17(20(26)11-13)15-6-10-18-19(12-15)23(28)24(29)21(22(18)27)14-4-7-16(8-5-14)33-25(30,31)32/h3-5,7-9,11,15H,2,6,10,12H2,1H3
• InChIKey: BXMGPQPUSZWYBY-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139852049) is 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is CCc1ccc(C2CCc3c(F)c(-c4ccc(OC(F)(F)F)cc4)c(F)c(F)c3C2)c(F)c1.

What is the InChIKey of 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is BXMGPQPUSZWYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7O/c1-2-13-3-9-17(20(26)11-13)15-6-10-18-19(12-15)23(28)24(29)21(22(18)27)14-4-7-16(8-5-14)33-25(30,31)32/h3-5,7-9,11,15H,2,6,10,12H2,1H3.

What are the key properties of 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 468.41 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).