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

C35H37F7O — CID 139852941

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

2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852941) has the molecular formula C35H37F7O and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852941
• Molecular Formula: C35H37F7O
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: 2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c3F)C2)c(F)c1
• InChI: InChI=1S/C35H37F7O/c1-2-3-4-21-5-8-24(29(36)18-21)9-6-22-7-15-28-27(17-22)20-31(38)33(34(28)39)25-12-10-23(11-13-25)26-14-16-32(30(37)19-26)43-35(40,41)42/h5,8,14,16,18-20,22-23,25H,2-4,6-7,9-13,15,17H2,1H3
• InChIKey: SZNUJZDQXHKYRN-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene (CID 139852941) is 2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c3F)C2)c(F)c1.

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

The InChIKey is SZNUJZDQXHKYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F7O/c1-2-3-4-21-5-8-24(29(36)18-21)9-6-22-7-15-28-27(17-22)20-31(38)33(34(28)39)25-12-10-23(11-13-25)26-14-16-32(30(37)19-26)43-35(40,41)42/h5,8,14,16,18-20,22-23,25H,2-4,6-7,9-13,15,17H2,1H3.

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

2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 606.67 g/mol, XLogP of 10.66, 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]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).