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

C36H37F6N — CID 139853438

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

4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile (PubChem CID 139853438) has the molecular formula C36H37F6N and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
• PubChem CID: 139853438
• Molecular Formula: C36H37F6N
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.28
• IUPAC Name: 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
• SMILES: CCCCCc1cc(F)c(CCC2CCc3c(F)c(C4CCC(c5ccc(C#N)c(F)c5)CC4)c(F)c(F)c3C2)c(F)c1
• InChI: InChI=1S/C36H37F6N/c1-2-3-4-5-22-17-31(38)28(32(39)18-22)15-7-21-6-14-27-29(16-21)35(41)36(42)33(34(27)40)24-10-8-23(9-11-24)25-12-13-26(20-43)30(37)19-25/h12-13,17-19,21,23-24H,2-11,14-16H2,1H3
• InChIKey: SHZGGKHHJHUWMB-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	10.30
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 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile (CID 139853438) is 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile is CCCCCc1cc(F)c(CCC2CCc3c(F)c(C4CCC(c5ccc(C#N)c(F)c5)CC4)c(F)c(F)c3C2)c(F)c1.

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

The InChIKey is SHZGGKHHJHUWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N/c1-2-3-4-5-22-17-31(38)28(32(39)18-22)15-7-21-6-14-27-29(16-21)35(41)36(42)33(34(27)40)24-10-8-23(9-11-24)25-12-13-26(20-43)30(37)19-25/h12-13,17-19,21,23-24H,2-11,14-16H2,1H3.

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

4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile has a molecular weight of 597.69 g/mol, XLogP of 10.30, 9 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-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139853438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).