1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene

C28H34F8O — CID 22080351

About 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene

1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene (PubChem CID 22080351) has the molecular formula C28H34F8O and a molecular weight of 538.56 g/mol. Its IUPAC name is 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
• PubChem CID: 22080351
• Molecular Formula: C28H34F8O
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.25
• IUPAC Name: 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
• SMILES: CCCCCC1CCC(C2CCC(C#Cc3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C28H34F8O/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(29)25(24(30)17-20)37-28(35,36)26(31)27(32,33)34/h16-19,21-22,26H,2-5,8-15H2,1H3
• InChIKey: QNVZDLLIGYNZGY-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	9.38
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?

The IUPAC name of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene (CID 22080351) is 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene.

What is the SMILES notation for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?

The canonical SMILES for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene is CCCCCC1CCC(C2CCC(C#Cc3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)CC2)CC1.

What is the InChIKey of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?

The InChIKey is QNVZDLLIGYNZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F8O/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(29)25(24(30)17-20)37-28(35,36)26(31)27(32,33)34/h16-19,21-22,26H,2-5,8-15H2,1H3.

What are the key properties of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?

1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene has a molecular weight of 538.56 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 22080351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).