4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile

C33H32F5N — CID 139852719

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

4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile (PubChem CID 139852719) has the molecular formula C33H32F5N and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile
• PubChem CID: 139852719
• Molecular Formula: C33H32F5N
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile
• SMILES: CCc1ccc(CCC2CCc3c(F)c(C4CCC(c5cc(F)c(C#N)c(F)c5)CC4)c(F)c(F)c3C2)cc1
• InChI: InChI=1S/C33H32F5N/c1-2-19-3-5-20(6-4-19)7-8-21-9-14-25-26(15-21)32(37)33(38)30(31(25)36)23-12-10-22(11-13-23)24-16-28(34)27(18-39)29(35)17-24/h3-6,16-17,21-23H,2,7-15H2,1H3
• InChIKey: JDWIBISTWOXTBO-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	9.00
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-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile (CID 139852719) is 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile.

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

The canonical SMILES for 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile is CCc1ccc(CCC2CCc3c(F)c(C4CCC(c5cc(F)c(C#N)c(F)c5)CC4)c(F)c(F)c3C2)cc1.

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

The InChIKey is JDWIBISTWOXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5N/c1-2-19-3-5-20(6-4-19)7-8-21-9-14-25-26(15-21)32(37)33(38)30(31(25)36)23-12-10-22(11-13-23)24-16-28(34)27(18-39)29(35)17-24/h3-6,16-17,21-23H,2,7-15H2,1H3.

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

4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile has a molecular weight of 537.62 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139852719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).