2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane

C28H28F8O3 — CID 118601412

About 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane

2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane (PubChem CID 118601412) has the molecular formula C28H28F8O3 and a molecular weight of 564.51 g/mol. Its IUPAC name is 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane.

Molecular Properties

• Compound Name: 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane
• PubChem CID: 118601412
• Molecular Formula: C28H28F8O3
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane
• SMILES: CCCC1CCC(C2CC=C(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)CC2)OC1
• InChI: InChI=1S/C28H28F8O3/c1-2-3-16-4-11-22(37-15-16)17-5-8-19(9-6-17)27(32,33)38-24-13-10-20(25(30)26(24)31)18-7-12-23(21(29)14-18)39-28(34,35)36/h7-8,10,12-14,16-17,22H,2-6,9,11,15H2,1H3
• InChIKey: RKZIAIBPMOHBDM-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane?

The IUPAC name of 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane (CID 118601412) is 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane.

What is the SMILES notation for 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane?

The canonical SMILES for 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane is CCCC1CCC(C2CC=C(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)CC2)OC1.

What is the InChIKey of 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane?

The InChIKey is RKZIAIBPMOHBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F8O3/c1-2-3-16-4-11-22(37-15-16)17-5-8-19(9-6-17)27(32,33)38-24-13-10-20(25(30)26(24)31)18-7-12-23(21(29)14-18)39-28(34,35)36/h7-8,10,12-14,16-17,22H,2-6,9,11,15H2,1H3.

What are the key properties of 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane?

2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane has a molecular weight of 564.51 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]cyclohex-3-en-1-yl]-5-propyloxane is sourced from PubChem (CID 118601412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).