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

C34H34F5N — CID 139853656

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

4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile (PubChem CID 139853656) has the molecular formula C34H34F5N and a molecular weight of 551.64 g/mol. Its IUPAC name is 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
• PubChem CID: 139853656
• Molecular Formula: C34H34F5N
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
• SMILES: CCCc1cc(F)c(CCC2CCc3c(F)c(C4CCC(c5ccc(C#N)cc5)CC4)c(F)c(F)c3C2)c(F)c1
• InChI: InChI=1S/C34H34F5N/c1-2-3-22-17-29(35)27(30(36)18-22)15-7-20-6-14-26-28(16-20)33(38)34(39)31(32(26)37)25-12-10-24(11-13-25)23-8-4-21(19-40)5-9-23/h4-5,8-9,17-18,20,24-25H,2-3,6-7,10-16H2,1H3
• InChIKey: TYVXGMONHZGWKR-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile (CID 139853656) is 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile.

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

The canonical SMILES for 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile is CCCc1cc(F)c(CCC2CCc3c(F)c(C4CCC(c5ccc(C#N)cc5)CC4)c(F)c(F)c3C2)c(F)c1.

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

The InChIKey is TYVXGMONHZGWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N/c1-2-3-22-17-29(35)27(30(36)18-22)15-7-20-6-14-26-28(16-20)33(38)34(39)31(32(26)37)25-12-10-24(11-13-25)23-8-4-21(19-40)5-9-23/h4-5,8-9,17-18,20,24-25H,2-3,6-7,10-16H2,1H3.

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

4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile has a molecular weight of 551.64 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile is sourced from PubChem (CID 139853656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).