1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene

C32H37F7O2 — CID 123623373

About 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene

1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene (PubChem CID 123623373) has the molecular formula C32H37F7O2 and a molecular weight of 586.63 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene.

Molecular Properties

• Compound Name: 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene
• PubChem CID: 123623373
• Molecular Formula: C32H37F7O2
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.27
• IUPAC Name: 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene
• SMILES: CCCc1ccc(OCC(F)(F)Oc2ccc(C3CCC(C4CCC(C=CC(F)(F)F)CC4)CC3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H37F7O2/c1-2-3-22-6-15-30(29(34)18-22)40-20-32(38,39)41-26-13-14-27(28(33)19-26)25-11-9-24(10-12-25)23-7-4-21(5-8-23)16-17-31(35,36)37/h6,13-19,21,23-25H,2-5,7-12,20H2,1H3
• InChIKey: YTKLODHUBXEQJC-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene?

The IUPAC name of 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene (CID 123623373) is 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene.

What is the SMILES notation for 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene?

The canonical SMILES for 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene is CCCc1ccc(OCC(F)(F)Oc2ccc(C3CCC(C4CCC(C=CC(F)(F)F)CC4)CC3)c(F)c2)c(F)c1.

What is the InChIKey of 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene?

The InChIKey is YTKLODHUBXEQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F7O2/c1-2-3-22-6-15-30(29(34)18-22)40-20-32(38,39)41-26-13-14-27(28(33)19-26)25-11-9-24(10-12-25)23-7-4-21(5-8-23)16-17-31(35,36)37/h6,13-19,21,23-25H,2-5,7-12,20H2,1H3.

What are the key properties of 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene?

1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene has a molecular weight of 586.63 g/mol, XLogP of 10.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene is sourced from PubChem (CID 123623373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).