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

C36H25F9O2 — CID 59328758

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

5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 59328758) has the molecular formula C36H25F9O2 and a molecular weight of 660.58 g/mol. Its IUPAC name is 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
• PubChem CID: 59328758
• Molecular Formula: C36H25F9O2
• Molecular Weight: 660.58 g/mol
• Exact Mass: 660.17
• IUPAC Name: 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
• SMILES: CCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1
• InChI: InChI=1S/C36H25F9O2/c1-2-3-4-21-5-7-23(8-6-21)26-19-31(39)34(32(40)20-26)35(41,42)46-27-13-9-22(10-14-27)24-11-15-28(29(37)17-24)25-12-16-33(30(38)18-25)47-36(43,44)45/h5-20H,2-4H2,1H3
• InChIKey: MFTIBFOVACEIPQ-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.58
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene (CID 59328758) is 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene is CCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1.

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

The InChIKey is MFTIBFOVACEIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F9O2/c1-2-3-4-21-5-7-23(8-6-21)26-19-31(39)34(32(40)20-26)35(41,42)46-27-13-9-22(10-14-27)24-11-15-28(29(37)17-24)25-12-16-33(30(38)18-25)47-36(43,44)45/h5-20H,2-4H2,1H3.

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

5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 660.58 g/mol, XLogP of 11.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).