1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C37H28F8O — CID 59329197

About 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59329197) has the molecular formula C37H28F8O and a molecular weight of 640.61 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59329197
• Molecular Formula: C37H28F8O
• Molecular Weight: 640.61 g/mol
• Exact Mass: 640.20
• IUPAC Name: 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(C(F)(F)F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C37H28F8O/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-17-31(33(38)20-26)27-13-18-30(34(39)21-27)25-10-14-28(15-11-25)37(44,45)46-29-16-19-32(35(40)22-29)36(41,42)43/h6-22H,2-5H2,1H3
• InChIKey: AKBOKIXDHRAZFS-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.61
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59329197) is 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(C(F)(F)F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is AKBOKIXDHRAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F8O/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-17-31(33(38)20-26)27-13-18-30(34(39)21-27)25-10-14-28(15-11-25)37(44,45)46-29-16-19-32(35(40)22-29)36(41,42)43/h6-22H,2-5H2,1H3.

What are the key properties of 1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 640.61 g/mol, XLogP of 11.98, 10 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-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59329197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).