2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile

C36H38F5N — CID 139852194

About 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile

2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile (PubChem CID 139852194) has the molecular formula C36H38F5N and a molecular weight of 579.70 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
• PubChem CID: 139852194
• Molecular Formula: C36H38F5N
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.29
• IUPAC Name: 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
• SMILES: CCCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5cc(F)c(C#N)c(F)c5)CC4)c(F)c(F)c3C2)cc1
• InChI: InChI=1S/C36H38F5N/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-17-28-29(18-24)35(40)36(41)33(34(28)39)26-15-13-25(14-16-26)27-19-31(37)30(21-42)32(38)20-27/h6-9,19-20,24-26H,2-5,10-18H2,1H3
• InChIKey: RVOLNBMPTJJNHI-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile (CID 139852194) is 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile.

What is the SMILES notation for 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile?

The canonical SMILES for 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile is CCCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5cc(F)c(C#N)c(F)c5)CC4)c(F)c(F)c3C2)cc1.

What is the InChIKey of 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile?

The InChIKey is RVOLNBMPTJJNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F5N/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-17-28-29(18-24)35(40)36(41)33(34(28)39)26-15-13-25(14-16-26)27-19-31(37)30(21-42)32(38)20-27/h6-9,19-20,24-26H,2-5,10-18H2,1H3.

What are the key properties of 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile?

2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile has a molecular weight of 579.70 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[4-[1,3,4-trifluoro-6-[2-(4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile is sourced from PubChem (CID 139852194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).