5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene

C32H19Cl2F9O2 — CID 129037356

About 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene

5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129037356) has the molecular formula C32H19Cl2F9O2 and a molecular weight of 677.39 g/mol. Its IUPAC name is 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 129037356
• Molecular Formula: C32H19Cl2F9O2
• Molecular Weight: 677.39 g/mol
• Exact Mass: 676.06
• IUPAC Name: 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: CCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(Cl)c(OC(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H19Cl2F9O2/c1-2-3-4-17-5-8-19(25(35)11-17)9-6-18-7-10-22(26(36)12-18)20-13-27(37)29(28(38)14-20)31(39,40)44-21-15-23(33)30(24(34)16-21)45-32(41,42)43/h5,7-8,10-16H,2-4H2,1H3
• InChIKey: CJPLCQSAFBFQRR-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.39
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129037356) is 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene is CCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(Cl)c(OC(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene?

The InChIKey is CJPLCQSAFBFQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Cl2F9O2/c1-2-3-4-17-5-8-19(25(35)11-17)9-6-18-7-10-22(26(36)12-18)20-13-27(37)29(28(38)14-20)31(39,40)44-21-15-23(33)30(24(34)16-21)45-32(41,42)43/h5,7-8,10-16H,2-4H2,1H3.

What are the key properties of 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene?

5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 677.39 g/mol, XLogP of 10.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).