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

C32H18F12O — CID 129036919

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

5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 129036919) has the molecular formula C32H18F12O and a molecular weight of 646.47 g/mol. Its IUPAC name is 5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
• PubChem CID: 129036919
• Molecular Formula: C32H18F12O
• Molecular Weight: 646.47 g/mol
• Exact Mass: 646.12
• IUPAC Name: 5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
• SMILES: CCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H18F12O/c1-2-3-4-16-5-7-20(22(33)9-16)18-12-23(34)21(24(35)13-18)8-6-17-10-25(36)30(26(37)11-17)32(43,44)45-19-14-27(38)29(28(39)15-19)31(40,41)42/h5,7,9-15H,2-4H2,1H3
• InChIKey: MVGVKQJSSGWLJR-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-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene?

The IUPAC name of 5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene (CID 129036919) is 5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene is CCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

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

The InChIKey is MVGVKQJSSGWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F12O/c1-2-3-4-16-5-7-20(22(33)9-16)18-12-23(34)21(24(35)13-18)8-6-17-10-25(36)30(26(37)11-17)32(43,44)45-19-14-27(38)29(28(39)15-19)31(40,41)42/h5,7,9-15H,2-4H2,1H3.

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

5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-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-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).