6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene

C36H39F7O — CID 139853689

About 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene

6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853689) has the molecular formula C36H39F7O and a molecular weight of 620.69 g/mol. Its IUPAC name is 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139853689
• Molecular Formula: C36H39F7O
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.29
• IUPAC Name: 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)c3F)C2)cc1
• InChI: InChI=1S/C36H39F7O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-17-29-28(18-24)21-30(37)33(34(29)40)26-15-13-25(14-16-26)27-19-31(38)35(32(39)20-27)44-36(41,42)43/h6-9,19-21,24-26H,2-5,10-18H2,1H3
• InChIKey: GJJQYVYUECUMNR-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	11.05
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-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene (CID 139853689) is 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)c3F)C2)cc1.

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

The InChIKey is GJJQYVYUECUMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F7O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-17-29-28(18-24)21-30(37)33(34(29)40)26-15-13-25(14-16-26)27-19-31(38)35(32(39)20-27)44-36(41,42)43/h6-9,19-21,24-26H,2-5,10-18H2,1H3.

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

6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 620.69 g/mol, XLogP of 11.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).