1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene

C33H28F8O2 — CID 59583290

About 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene (PubChem CID 59583290) has the molecular formula C33H28F8O2 and a molecular weight of 608.57 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
• PubChem CID: 59583290
• Molecular Formula: C33H28F8O2
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
• SMILES: Fc1cc(OCCCCCCCCCOc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)ccc1-c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C33H28F8O2/c34-26-18-22(8-10-24(26)20-14-28(36)32(40)29(37)15-20)42-12-6-4-2-1-3-5-7-13-43-23-9-11-25(27(35)19-23)21-16-30(38)33(41)31(39)17-21/h8-11,14-19H,1-7,12-13H2
• InChIKey: FITIBKKVRQJLOR-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?

The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene (CID 59583290) is 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene.

What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?

The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene is Fc1cc(OCCCCCCCCCOc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)ccc1-c1cc(F)c(F)c(F)c1.

What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?

The InChIKey is FITIBKKVRQJLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F8O2/c34-26-18-22(8-10-24(26)20-14-28(36)32(40)29(37)15-20)42-12-6-4-2-1-3-5-7-13-43-23-9-11-25(27(35)19-23)21-16-30(38)33(41)31(39)17-21/h8-11,14-19H,1-7,12-13H2.

What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?

1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene has a molecular weight of 608.57 g/mol, XLogP of 10.32, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene is sourced from PubChem (CID 59583290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).