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

C25H18F8O — CID 139853026

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

2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853026) has the molecular formula C25H18F8O and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139853026
• Molecular Formula: C25H18F8O
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-(4-ethyl-2,3-difluorophenyl)-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)c1F
• InChI: InChI=1S/C25H18F8O/c1-2-12-5-9-16(22(28)20(12)26)14-6-10-17-18(11-14)23(29)24(30)19(21(17)27)13-3-7-15(8-4-13)34-25(31,32)33/h3-5,7-9,14H,2,6,10-11H2,1H3
• InChIKey: IVXKLMVSTMMELQ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	7.78
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-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139853026) is 2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-(4-ethyl-2,3-difluorophenyl)-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)c1F.

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

The InChIKey is IVXKLMVSTMMELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8O/c1-2-12-5-9-16(22(28)20(12)26)14-6-10-17-18(11-14)23(29)24(30)19(21(17)27)13-3-7-15(8-4-13)34-25(31,32)33/h3-5,7-9,14H,2,6,10-11H2,1H3.

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

2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 486.40 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).