2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene

C28H23F5 — CID 139852782

About 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene

2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852782) has the molecular formula C28H23F5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852782
• Molecular Formula: C28H23F5
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.17
• IUPAC Name: 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCc1cc(F)c(C2CCc3cc(C#Cc4ccc(F)c(F)c4)c(F)cc3C2)c(F)c1
• InChI: InChI=1S/C28H23F5/c1-2-3-4-18-12-26(32)28(27(33)13-18)21-9-8-19-14-20(24(30)16-22(19)15-21)7-5-17-6-10-23(29)25(31)11-17/h6,10-14,16,21H,2-4,8-9,15H2,1H3
• InChIKey: SVDXVQMMWZPHAF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene (CID 139852782) is 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene is CCCCc1cc(F)c(C2CCc3cc(C#Cc4ccc(F)c(F)c4)c(F)cc3C2)c(F)c1.

What is the InChIKey of 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene?

The InChIKey is SVDXVQMMWZPHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5/c1-2-3-4-18-12-26(32)28(27(33)13-18)21-9-8-19-14-20(24(30)16-22(19)15-21)7-5-17-6-10-23(29)25(31)11-17/h6,10-14,16,21H,2-4,8-9,15H2,1H3.

What are the key properties of 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene?

2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 454.48 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).