1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene

C37H34F8O2 — CID 59329173

About 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene

1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene (PubChem CID 59329173) has the molecular formula C37H34F8O2 and a molecular weight of 662.66 g/mol. Its IUPAC name is 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene.

Molecular Properties

• Compound Name: 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene
• PubChem CID: 59329173
• Molecular Formula: C37H34F8O2
• Molecular Weight: 662.66 g/mol
• Exact Mass: 662.24
• IUPAC Name: 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(C4CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)cc2)c(F)c1
• InChI: InChI=1S/C37H34F8O2/c1-2-3-4-5-23-6-18-31(33(39)20-23)36(41,42)46-29-15-11-25(12-16-29)27-13-17-30(32(38)21-27)26-9-7-24(8-10-26)28-14-19-35(34(40)22-28)47-37(43,44)45/h6,11-22,24,26H,2-5,7-10H2,1H3
• InChIKey: DSJGNSJULULGIO-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.66
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene?

The IUPAC name of 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene (CID 59329173) is 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene.

What is the SMILES notation for 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene?

The canonical SMILES for 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(C4CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)cc2)c(F)c1.

What is the InChIKey of 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene?

The InChIKey is DSJGNSJULULGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F8O2/c1-2-3-4-5-23-6-18-31(33(39)20-23)36(41,42)46-29-15-11-25(12-16-29)27-13-17-30(32(38)21-27)26-9-7-24(8-10-26)28-14-19-35(34(40)22-28)47-37(43,44)45/h6,11-22,24,26H,2-5,7-10H2,1H3.

What are the key properties of 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene?

1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene has a molecular weight of 662.66 g/mol, XLogP of 11.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene is sourced from PubChem (CID 59329173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).