5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

C28H26F6O — CID 139852214

About 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852214) has the molecular formula C28H26F6O and a molecular weight of 492.50 g/mol. Its IUPAC name is 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852214
• Molecular Formula: C28H26F6O
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.19
• IUPAC Name: 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCc1ccc(C2CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)cc4)c3F)C2)c(F)c1
• InChI: InChI=1S/C28H26F6O/c1-2-3-4-5-17-6-12-22(24(29)14-17)19-9-13-23-20(15-19)16-25(30)26(27(23)31)18-7-10-21(11-8-18)35-28(32,33)34/h6-8,10-12,14,16,19H,2-5,9,13,15H2,1H3
• InChIKey: RWNVABOHYJQUMH-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139852214) is 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc(C2CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)cc4)c3F)C2)c(F)c1.

What is the InChIKey of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is RWNVABOHYJQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O/c1-2-3-4-5-17-6-12-22(24(29)14-17)19-9-13-23-20(15-19)16-25(30)26(27(23)31)18-7-10-21(11-8-18)35-28(32,33)34/h6-8,10-12,14,16,19H,2-5,9,13,15H2,1H3.

What are the key properties of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?

5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 492.50 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).