5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

C25H10ClF9O — CID 144554068

About 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 144554068) has the molecular formula C25H10ClF9O and a molecular weight of 532.79 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
• PubChem CID: 144554068
• Molecular Formula: C25H10ClF9O
• Molecular Weight: 532.79 g/mol
• Exact Mass: 532.03
• IUPAC Name: 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
• SMILES: Fc1cc(OC(F)(F)c2c(F)cc(-c3c(F)cccc3Cl)cc2F)ccc1-c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C25H10ClF9O/c26-15-2-1-3-16(27)22(15)12-8-18(29)23(19(30)9-12)25(34,35)36-13-4-5-14(17(28)10-13)11-6-20(31)24(33)21(32)7-11/h1-10H
• InChIKey: ZWWFCZJLGWKUSU-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.79
LogP ≤ 5	8.78
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 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The IUPAC name of 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (CID 144554068) is 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is Fc1cc(OC(F)(F)c2c(F)cc(-c3c(F)cccc3Cl)cc2F)ccc1-c1cc(F)c(F)c(F)c1.

What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The InChIKey is ZWWFCZJLGWKUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H10ClF9O/c26-15-2-1-3-16(27)22(15)12-8-18(29)23(19(30)9-12)25(34,35)36-13-4-5-14(17(28)10-13)11-6-20(31)24(33)21(32)7-11/h1-10H.

What are the key properties of 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 532.79 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 144554068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).