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

C35H35F9O — CID 139852777

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

2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852777) has the molecular formula C35H35F9O and a molecular weight of 642.65 g/mol. Its IUPAC name is 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852777
• Molecular Formula: C35H35F9O
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.25
• IUPAC Name: 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)c(F)c(F)c3C2)c(F)c1
• InChI: InChI=1S/C35H35F9O/c1-2-3-4-19-5-8-22(27(36)16-19)9-6-20-7-14-25-26(15-20)32(40)33(41)30(31(25)39)23-12-10-21(11-13-23)24-17-28(37)34(29(38)18-24)45-35(42,43)44/h5,8,16-18,20-21,23H,2-4,6-7,9-15H2,1H3
• InChIKey: KCQYBTGOPDMYMV-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	10.94
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-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene (CID 139852777) is 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)c(F)c(F)c3C2)c(F)c1.

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

The InChIKey is KCQYBTGOPDMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F9O/c1-2-3-4-19-5-8-22(27(36)16-19)9-6-20-7-14-25-26(15-20)32(40)33(41)30(31(25)39)23-12-10-21(11-13-23)24-17-28(37)34(29(38)18-24)45-35(42,43)44/h5,8,16-18,20-21,23H,2-4,6-7,9-15H2,1H3.

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

2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 642.65 g/mol, XLogP of 10.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).