1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene

C37H28F8O2 — CID 59328776

About 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene

1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene (PubChem CID 59328776) has the molecular formula C37H28F8O2 and a molecular weight of 656.61 g/mol. Its IUPAC name is 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
• PubChem CID: 59328776
• Molecular Formula: C37H28F8O2
• Molecular Weight: 656.61 g/mol
• Exact Mass: 656.20
• IUPAC Name: 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)cc5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C37H28F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-17-30(33(38)20-25)26-11-18-31(34(39)21-26)27-12-19-32(35(40)22-27)36(41,42)46-28-13-15-29(16-14-28)47-37(43,44)45/h6-22H,2-5H2,1H3
• InChIKey: AKQLOYCSAVSFIF-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

The IUPAC name of 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene (CID 59328776) is 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene.

What is the SMILES notation for 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

The canonical SMILES for 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)cc5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

The InChIKey is AKQLOYCSAVSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-17-30(33(38)20-25)26-11-18-31(34(39)21-26)27-12-19-32(35(40)22-27)36(41,42)46-28-13-15-29(16-14-28)47-37(43,44)45/h6-22H,2-5H2,1H3.

What are the key properties of 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene has a molecular weight of 656.61 g/mol, XLogP of 11.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59328776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).