1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene

C27H16F8O2 — CID 129159545

About 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene (PubChem CID 129159545) has the molecular formula C27H16F8O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene.

Molecular Properties

• Compound Name: 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
• PubChem CID: 129159545
• Molecular Formula: C27H16F8O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.10
• IUPAC Name: 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
• SMILES: Cc1ccc(-c2ccc(COc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)cc1
• InChI: InChI=1S/C27H16F8O2/c1-14-2-4-15(5-3-14)16-6-7-17(20(28)10-16)13-36-23-9-8-19(24(31)26(23)33)27(34,35)37-18-11-21(29)25(32)22(30)12-18/h2-12H,13H2,1H3
• InChIKey: FBTIJFNTPNOMKW-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene?

The IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene (CID 129159545) is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene.

What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene?

The canonical SMILES for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene is Cc1ccc(-c2ccc(COc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)cc1.

What is the InChIKey of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene?

The InChIKey is FBTIJFNTPNOMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8O2/c1-14-2-4-15(5-3-14)16-6-7-17(20(28)10-16)13-36-23-9-8-19(24(31)26(23)33)27(34,35)37-18-11-21(29)25(32)22(30)12-18/h2-12H,13H2,1H3.

What are the key properties of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene?

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene has a molecular weight of 524.41 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene is sourced from PubChem (CID 129159545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).