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

C35H34F10O — CID 139853060

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

2-[2-(4-butyl-2,3-difluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853060) has the molecular formula C35H34F10O and a molecular weight of 660.64 g/mol. Its IUPAC name is 2-[2-(4-butyl-2,3-difluorophenyl)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-2,3-difluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139853060
• Molecular Formula: C35H34F10O
• Molecular Weight: 660.64 g/mol
• Exact Mass: 660.24
• IUPAC Name: 2-[2-(4-butyl-2,3-difluorophenyl)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)c1F
• InChI: InChI=1S/C35H34F10O/c1-2-3-4-21-12-13-22(30(39)29(21)38)7-5-18-6-14-24-25(15-18)32(41)33(42)28(31(24)40)20-10-8-19(9-11-20)23-16-26(36)34(27(37)17-23)46-35(43,44)45/h12-13,16-20H,2-11,14-15H2,1H3
• InChIKey: WZWFKOVPCNMKSR-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	11.08
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-2,3-difluorophenyl)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-2,3-difluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene (CID 139853060) is 2-[2-(4-butyl-2,3-difluorophenyl)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-2,3-difluorophenyl)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-2,3-difluorophenyl)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)c1F.

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

The InChIKey is WZWFKOVPCNMKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F10O/c1-2-3-4-21-12-13-22(30(39)29(21)38)7-5-18-6-14-24-25(15-18)32(41)33(42)28(31(24)40)20-10-8-19(9-11-20)23-16-26(36)34(27(37)17-23)46-35(43,44)45/h12-13,16-20H,2-11,14-15H2,1H3.

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

2-[2-(4-butyl-2,3-difluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 660.64 g/mol, XLogP of 11.08, 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-2,3-difluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).