2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene

C35H36F8O — CID 139852930

About 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene

2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852930) has the molecular formula C35H36F8O and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852930
• Molecular Formula: C35H36F8O
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.26
• IUPAC Name: 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5ccc(OC(F)(F)F)c(F)c5F)CC4)c(F)c(F)c3C2)cc1
• InChI: InChI=1S/C35H36F8O/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-16-26-27(19-22)32(38)34(40)29(30(26)36)24-14-12-23(13-15-24)25-17-18-28(33(39)31(25)37)44-35(41,42)43/h5-8,17-18,22-24H,2-4,9-16,19H2,1H3
• InChIKey: BHHMGCZUKUUBLG-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	10.80
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 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene (CID 139852930) is 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5ccc(OC(F)(F)F)c(F)c5F)CC4)c(F)c(F)c3C2)cc1.

What is the InChIKey of 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene?

The InChIKey is BHHMGCZUKUUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F8O/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-16-26-27(19-22)32(38)34(40)29(30(26)36)24-14-12-23(13-15-24)25-17-18-28(33(39)31(25)37)44-35(41,42)43/h5-8,17-18,22-24H,2-4,9-16,19H2,1H3.

What are the key properties of 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene?

2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 624.66 g/mol, XLogP of 10.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-butylphenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).