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

C28H22F6O — CID 139853749

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

2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853749) has the molecular formula C28H22F6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139853749
• Molecular Formula: C28H22F6O
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCc1ccc(C2CCc3c(ccc(C#Cc4ccc(OC(F)(F)F)cc4)c3F)C2)c(F)c1F
• InChI: InChI=1S/C28H22F6O/c1-2-3-18-10-14-24(27(31)26(18)30)21-11-15-23-20(16-21)9-8-19(25(23)29)7-4-17-5-12-22(13-6-17)35-28(32,33)34/h5-6,8-10,12-14,21H,2-3,11,15-16H2,1H3
• InChIKey: ITJUAYFUIFALHU-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	7.63
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-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139853749) is 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCc1ccc(C2CCc3c(ccc(C#Cc4ccc(OC(F)(F)F)cc4)c3F)C2)c(F)c1F.

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

The InChIKey is ITJUAYFUIFALHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O/c1-2-3-18-10-14-24(27(31)26(18)30)21-11-15-23-20(16-21)9-8-19(25(23)29)7-4-17-5-12-22(13-6-17)35-28(32,33)34/h5-6,8-10,12-14,21H,2-3,11,15-16H2,1H3.

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

2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 488.47 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).