5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C37H46F8O2 — CID 89280243

About 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 89280243) has the molecular formula C37H46F8O2 and a molecular weight of 674.76 g/mol. Its IUPAC name is 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
• PubChem CID: 89280243
• Molecular Formula: C37H46F8O2
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.34
• IUPAC Name: 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
• SMILES: CCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C37H46F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-14-27(15-11-25)36(42,43)46-29-18-19-31(32(38)20-29)26-12-16-28(17-13-26)37(44,45)47-30-21-33(39)35(41)34(40)22-30/h18-28H,2-17H2,1H3
• InChIKey: QDPIWKPPENPMSF-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 89280243) is 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)c(F)c3)CC2)CC1.

What is the InChIKey of 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?

The InChIKey is QDPIWKPPENPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-14-27(15-11-25)36(42,43)46-29-18-19-31(32(38)20-29)26-12-16-28(17-13-26)37(44,45)47-30-21-33(39)35(41)34(40)22-30/h18-28H,2-17H2,1H3.

What are the key properties of 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?

5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 674.76 g/mol, XLogP of 12.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 89280243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).