6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C24H26F3N — CID 139848050

About 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848050) has the molecular formula C24H26F3N and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• PubChem CID: 139848050
• Molecular Formula: C24H26F3N
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.20
• IUPAC Name: 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• SMILES: CCCCCCCc1cc(F)c(C2CCc3c(ccc(C#N)c3F)C2)c(F)c1
• InChI: InChI=1S/C24H26F3N/c1-2-3-4-5-6-7-16-12-21(25)23(22(26)13-16)18-10-11-20-17(14-18)8-9-19(15-28)24(20)27/h8-9,12-13,18H,2-7,10-11,14H2,1H3
• InChIKey: ZURMLJMZQARADS-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	6.76
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 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The IUPAC name of 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848050) is 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

What is the SMILES notation for 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The canonical SMILES for 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCCCc1cc(F)c(C2CCc3c(ccc(C#N)c3F)C2)c(F)c1.

What is the InChIKey of 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The InChIKey is ZURMLJMZQARADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N/c1-2-3-4-5-6-7-16-12-21(25)23(22(26)13-16)18-10-11-20-17(14-18)8-9-19(15-28)24(20)27/h8-9,12-13,18H,2-7,10-11,14H2,1H3.

What are the key properties of 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).