2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene

C32H28F12O2 — CID 89280301

About 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene

2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene (PubChem CID 89280301) has the molecular formula C32H28F12O2 and a molecular weight of 672.55 g/mol. Its IUPAC name is 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
• PubChem CID: 89280301
• Molecular Formula: C32H28F12O2
• Molecular Weight: 672.55 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
• SMILES: CCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CC3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H28F12O2/c1-2-3-4-5-17-6-11-22(23(33)12-17)18-13-24(34)29(25(35)14-18)32(43,44)45-20-9-7-19(8-10-20)31(41,42)46-21-15-26(36)28(27(37)16-21)30(38,39)40/h6,11-16,19-20H,2-5,7-10H2,1H3
• InChIKey: PSWKHKCRHIRTLK-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.55
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene?

The IUPAC name of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene (CID 89280301) is 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene.

What is the SMILES notation for 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene?

The canonical SMILES for 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CC3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene?

The InChIKey is PSWKHKCRHIRTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F12O2/c1-2-3-4-5-17-6-11-22(23(33)12-17)18-13-24(34)29(25(35)14-18)32(43,44)45-20-9-7-19(8-10-20)31(41,42)46-21-15-26(36)28(27(37)16-21)30(38,39)40/h6,11-16,19-20H,2-5,7-10H2,1H3.

What are the key properties of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene?

2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene has a molecular weight of 672.55 g/mol, XLogP of 11.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene is sourced from PubChem (CID 89280301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).