1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene

C28H18F8O — CID 135223820

About 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene

1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 135223820) has the molecular formula C28H18F8O and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene
• PubChem CID: 135223820
• Molecular Formula: C28H18F8O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.12
• IUPAC Name: 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene
• SMILES: Cc1ccc(-c2ccc(C(F)(F)Oc3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C28H18F8O/c1-15-2-11-21(26(33)25(15)32)17-5-8-19(9-6-17)28(35,36)37-20-10-7-18(22(29)14-20)4-3-16-12-23(30)27(34)24(31)13-16/h2,5-14H,3-4H2,1H3
• InChIKey: VALNUUGRVYJVCG-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene?

The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 135223820) is 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene.

What is the SMILES notation for 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene?

The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(-c2ccc(C(F)(F)Oc3ccc(CCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene?

The InChIKey is VALNUUGRVYJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8O/c1-15-2-11-21(26(33)25(15)32)17-5-8-19(9-6-17)28(35,36)37-20-10-7-18(22(29)14-20)4-3-16-12-23(30)27(34)24(31)13-16/h2,5-14H,3-4H2,1H3.

What are the key properties of 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene?

1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 522.44 g/mol, XLogP of 8.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 135223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).