2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene

C23H20F8O3 — CID 134222763

About 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene

2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene (PubChem CID 134222763) has the molecular formula C23H20F8O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene
• PubChem CID: 134222763
• Molecular Formula: C23H20F8O3
• Molecular Weight: 496.39 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene
• SMILES: CCOCC1CC=C(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C23H20F8O3/c1-2-32-12-13-3-5-14(6-4-13)15-9-18(25)21(19(26)10-15)22(27,28)33-16-7-8-20(17(24)11-16)34-23(29,30)31/h5,7-11,13H,2-4,6,12H2,1H3
• InChIKey: LPBZVXDRELJYQZ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene (CID 134222763) is 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene.

What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene?

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene is CCOCC1CC=C(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene?

The InChIKey is LPBZVXDRELJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F8O3/c1-2-32-12-13-3-5-14(6-4-13)15-9-18(25)21(19(26)10-15)22(27,28)33-16-7-8-20(17(24)11-16)34-23(29,30)31/h5,7-11,13H,2-4,6,12H2,1H3.

What are the key properties of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene?

2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene has a molecular weight of 496.39 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene is sourced from PubChem (CID 134222763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).