6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C24H25F4N — CID 139848507

About 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848507) has the molecular formula C24H25F4N and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• PubChem CID: 139848507
• Molecular Formula: C24H25F4N
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.19
• IUPAC Name: 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• SMILES: CCCCCc1cc(F)c(CCC2CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1
• InChI: InChI=1S/C24H25F4N/c1-2-3-4-5-16-11-21(25)19(22(26)12-16)9-7-15-6-8-18-17(10-15)13-23(27)20(14-29)24(18)28/h11-13,15H,2-10H2,1H3
• InChIKey: MFJMEASEUKTPKQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	6.59
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-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The IUPAC name of 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848507) is 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

What is the SMILES notation for 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The canonical SMILES for 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCc1cc(F)c(CCC2CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1.

What is the InChIKey of 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The InChIKey is MFJMEASEUKTPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N/c1-2-3-4-5-16-11-21(25)19(22(26)12-16)9-7-15-6-8-18-17(10-15)13-23(27)20(14-29)24(18)28/h11-13,15H,2-10H2,1H3.

What are the key properties of 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 403.46 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).