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

C32H40F8O — CID 102586148

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

1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 102586148) has the molecular formula C32H40F8O and a molecular weight of 592.66 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
• PubChem CID: 102586148
• Molecular Formula: C32H40F8O
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.30
• IUPAC Name: 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
• SMILES: CCCCCCCOc1c(F)c(F)c(-c2c(F)c(F)c(CCC3CCC(CCCCC)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C32H40F8O/c1-3-5-7-8-10-18-41-32-30(39)28(37)23(29(38)31(32)40)22-26(35)24(33)21(25(34)27(22)36)17-16-20-14-12-19(13-15-20)11-9-6-4-2/h19-20H,3-18H2,1-2H3
• InChIKey: YZUJNPGZFGWVLQ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	11.13
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 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?

The IUPAC name of 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (CID 102586148) is 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

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

The canonical SMILES for 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is CCCCCCCOc1c(F)c(F)c(-c2c(F)c(F)c(CCC3CCC(CCCCC)CC3)c(F)c2F)c(F)c1F.

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

The InChIKey is YZUJNPGZFGWVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F8O/c1-3-5-7-8-10-18-41-32-30(39)28(37)23(29(38)31(32)40)22-26(35)24(33)21(25(34)27(22)36)17-16-20-14-12-19(13-15-20)11-9-6-4-2/h19-20H,3-18H2,1-2H3.

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

1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 592.66 g/mol, XLogP of 11.13, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5-tetrafluoro-3-heptoxy-6-[2,3,5,6-tetrafluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 102586148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).