5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene

C36H22F12O2 — CID 90180139

About 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene

5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene (PubChem CID 90180139) has the molecular formula C36H22F12O2 and a molecular weight of 714.55 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• PubChem CID: 90180139
• Molecular Formula: C36H22F12O2
• Molecular Weight: 714.55 g/mol
• Exact Mass: 714.14
• IUPAC Name: 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• SMILES: CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C36H22F12O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-13-26(27(37)14-23)34(42,43)49-25-17-28(38)32(29(39)18-25)24-15-30(40)33(31(41)16-24)35(44,45)50-36(46,47)48/h4-18H,2-3H2,1H3
• InChIKey: OLHVPUYJKPZJIN-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.55
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene (CID 90180139) is 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene is CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The InChIKey is OLHVPUYJKPZJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F12O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-13-26(27(37)14-23)34(42,43)49-25-17-28(38)32(29(39)18-25)24-15-30(40)33(31(41)16-24)35(44,45)50-36(46,47)48/h4-18H,2-3H2,1H3.

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

5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 714.55 g/mol, XLogP of 12.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 90180139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).