2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene

C24H22F8O2 — CID 20653954

About 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene

2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene (PubChem CID 20653954) has the molecular formula C24H22F8O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene
• PubChem CID: 20653954
• Molecular Formula: C24H22F8O2
• Molecular Weight: 494.42 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene
• SMILES: FCC/C=C/C1CCC(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C24H22F8O2/c25-10-2-1-3-14-4-6-15(7-5-14)16-11-19(27)22(20(28)12-16)24(31,32)34-17-8-9-21(18(26)13-17)33-23(29)30/h1,3,8-9,11-15,23H,2,4-7,10H2/b3-1+
• InChIKey: FJHNJNIEAZOKAX-HNQUOIGGSA-N
• XLogP: 8.02
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	8.02
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-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?

The IUPAC name of 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene (CID 20653954) is 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene.

What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?

The canonical SMILES for 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene is FCC/C=C/C1CCC(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?

The InChIKey is FJHNJNIEAZOKAX-HNQUOIGGSA-N. The full InChI is InChI=1S/C24H22F8O2/c25-10-2-1-3-14-4-6-15(7-5-14)16-11-19(27)22(20(28)12-16)24(31,32)34-17-8-9-21(18(26)13-17)33-23(29)30/h1,3,8-9,11-15,23H,2,4-7,10H2/b3-1+.

What are the key properties of 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?

2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene has a molecular weight of 494.42 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(difluoromethoxy)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 20653954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).