1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene

C35H46F8O — CID 102586151

About 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene

1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 102586151) has the molecular formula C35H46F8O and a molecular weight of 634.74 g/mol. Its IUPAC name is 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
• PubChem CID: 102586151
• Molecular Formula: C35H46F8O
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.34
• IUPAC Name: 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
• SMILES: CCCCCCCCCCOc1c(F)c(F)c(-c2c(F)c(F)c(CCC3CCC(CCCCC)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C35H46F8O/c1-3-5-7-8-9-10-11-13-21-44-35-33(42)31(40)26(32(41)34(35)43)25-29(38)27(36)24(28(37)30(25)39)20-19-23-17-15-22(16-18-23)14-12-6-4-2/h22-23H,3-21H2,1-2H3
• InChIKey: HVNJFGJQWRCUFE-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?

The IUPAC name of 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (CID 102586151) is 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

What is the SMILES notation for 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?

The canonical SMILES for 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is CCCCCCCCCCOc1c(F)c(F)c(-c2c(F)c(F)c(CCC3CCC(CCCCC)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?

The InChIKey is HVNJFGJQWRCUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F8O/c1-3-5-7-8-9-10-11-13-21-44-35-33(42)31(40)26(32(41)34(35)43)25-29(38)27(36)24(28(37)30(25)39)20-19-23-17-15-22(16-18-23)14-12-6-4-2/h22-23H,3-21H2,1-2H3.

What are the key properties of 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?

1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 634.74 g/mol, XLogP of 12.31, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-decoxy-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 102586151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).