5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene

C32H18F12O — CID 129036442

About 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene

5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 129036442) has the molecular formula C32H18F12O and a molecular weight of 646.47 g/mol. Its IUPAC name is 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
• PubChem CID: 129036442
• Molecular Formula: C32H18F12O
• Molecular Weight: 646.47 g/mol
• Exact Mass: 646.12
• IUPAC Name: 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
• SMILES: CCCCc1cc(F)c(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H18F12O/c1-2-3-4-16-9-22(33)21(23(34)10-16)7-5-17-11-25(36)30(26(37)12-17)32(43,44)45-19-6-8-20(24(35)15-19)18-13-27(38)29(28(39)14-18)31(40,41)42/h6,8-15H,2-4H2,1H3
• InChIKey: JUJAKYGVJXVTPC-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.47
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene?

The IUPAC name of 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene (CID 129036442) is 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene?

The canonical SMILES for 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene is CCCCc1cc(F)c(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene?

The InChIKey is JUJAKYGVJXVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F12O/c1-2-3-4-16-9-22(33)21(23(34)10-16)7-5-17-11-25(36)30(26(37)12-17)32(43,44)45-19-6-8-20(24(35)15-19)18-13-27(38)29(28(39)14-18)31(40,41)42/h6,8-15H,2-4H2,1H3.

What are the key properties of 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene?

5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 646.47 g/mol, XLogP of 10.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).