1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene

C28H16F10O — CID 118592657

About 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene

1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene (PubChem CID 118592657) has the molecular formula C28H16F10O and a molecular weight of 558.42 g/mol. Its IUPAC name is 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
• PubChem CID: 118592657
• Molecular Formula: C28H16F10O
• Molecular Weight: 558.42 g/mol
• Exact Mass: 558.10
• IUPAC Name: 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
• SMILES: CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C28H16F10O/c1-2-3-13-4-6-17(24(33)23(13)32)18-8-9-19(26(35)25(18)34)28(37,38)39-15-5-7-16(20(29)12-15)14-10-21(30)27(36)22(31)11-14/h4-12H,2-3H2,1H3
• InChIKey: PTYAWBFBOSJTBC-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	9.21
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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene?

The IUPAC name of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene (CID 118592657) is 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene.

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

The canonical SMILES for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene is CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)c(F)c1F.

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

The InChIKey is PTYAWBFBOSJTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F10O/c1-2-3-13-4-6-17(24(33)23(13)32)18-8-9-19(26(35)25(18)34)28(37,38)39-15-5-7-16(20(29)12-15)14-10-21(30)27(36)22(31)11-14/h4-12H,2-3H2,1H3.

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

1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene has a molecular weight of 558.42 g/mol, XLogP of 9.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 118592657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).