2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene

C31H32F8O2 — CID 122502106

About 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene

2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene (PubChem CID 122502106) has the molecular formula C31H32F8O2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene
• PubChem CID: 122502106
• Molecular Formula: C31H32F8O2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene
• SMILES: C=CCc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C31H32F8O2/c1-2-3-21-16-26(33)29(27(34)17-21)22-10-6-19(7-11-22)4-5-20-8-12-23(13-9-20)30(35,36)40-24-14-15-28(25(32)18-24)41-31(37,38)39/h2,4-5,14-20,22-23H,1,3,6-13H2/b5-4+
• InChIKey: OBMNSUYZLKVHFH-SNAWJCMRSA-N
• XLogP: 10.04
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	10.04
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 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene?

The IUPAC name of 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene (CID 122502106) is 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene.

What is the SMILES notation for 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene?

The canonical SMILES for 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene is C=CCc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)c(F)c1.

What is the InChIKey of 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene?

The InChIKey is OBMNSUYZLKVHFH-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H32F8O2/c1-2-3-21-16-26(33)29(27(34)17-21)22-10-6-19(7-11-22)4-5-20-8-12-23(13-9-20)30(35,36)40-24-14-15-28(25(32)18-24)41-31(37,38)39/h2,4-5,14-20,22-23H,1,3,6-13H2/b5-4+.

What are the key properties of 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene?

2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene has a molecular weight of 588.58 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enylbenzene is sourced from PubChem (CID 122502106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).