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

C38H27F11O2 — CID 59329538

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

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene (PubChem CID 59329538) has the molecular formula C38H27F11O2 and a molecular weight of 724.61 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene
• PubChem CID: 59329538
• Molecular Formula: C38H27F11O2
• Molecular Weight: 724.61 g/mol
• Exact Mass: 724.18
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H27F11O2/c1-2-3-4-5-6-21-7-9-22(10-8-21)23-11-13-27(28(39)15-23)24-16-30(41)35(31(42)17-24)25-18-32(43)36(33(44)19-25)37(45,46)50-26-12-14-34(29(40)20-26)51-38(47,48)49/h7-20H,2-6H2,1H3
• InChIKey: QHDFFDNGFOGKAP-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.61
LogP ≤ 5	12.67
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]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene?

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene (CID 59329538) is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene.

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

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene is CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

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

The InChIKey is QHDFFDNGFOGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F11O2/c1-2-3-4-5-6-21-7-9-22(10-8-21)23-11-13-27(28(39)15-23)24-16-30(41)35(31(42)17-24)25-18-32(43)36(33(44)19-25)37(45,46)50-26-12-14-34(29(40)20-26)51-38(47,48)49/h7-20H,2-6H2,1H3.

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

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene has a molecular weight of 724.61 g/mol, XLogP of 12.67, 12 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]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene is sourced from PubChem (CID 59329538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).