2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C37H27F9O2 — CID 59328031

About 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59328031) has the molecular formula C37H27F9O2 and a molecular weight of 674.60 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59328031
• Molecular Formula: C37H27F9O2
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.19
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C37H27F9O2/c1-2-3-4-5-22-6-8-23(9-7-22)25-12-16-29(30(38)18-25)26-19-32(40)35(33(41)20-26)24-10-13-27(14-11-24)36(42,43)47-28-15-17-34(31(39)21-28)48-37(44,45)46/h6-21H,2-5H2,1H3
• InChIKey: CTOFSPDFYSEQRE-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.60
LogP ≤ 5	12.00
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 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59328031) is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is CTOFSPDFYSEQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F9O2/c1-2-3-4-5-22-6-8-23(9-7-22)25-12-16-29(30(38)18-25)26-19-32(40)35(33(41)20-26)24-10-13-27(14-11-24)36(42,43)47-28-15-17-34(31(39)21-28)48-37(44,45)46/h6-21H,2-5H2,1H3.

What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 674.60 g/mol, XLogP of 12.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59328031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).