1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane

C25H44F6O — CID 54377063

IUPAC1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H44F6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-22(2)23(24(26,27)28)25(29,30)31/h3-21H2,1-2H3
InChIKeyGSGHOZURUCFDIY-UHFFFAOYSA-N
MW474.61 g/mol
LogP10.44
Rot. Bonds20

About 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane

1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane (PubChem CID 54377063) has the molecular formula C25H44F6O and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane.

Molecular Properties

Compound Name1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
PubChem CID54377063
Molecular FormulaC25H44F6O
Molecular Weight474.61 g/mol
Exact Mass474.33
IUPAC Name1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H44F6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-22(2)23(24(26,27)28)25(29,30)31/h3-21H2,1-2H3
InChIKeyGSGHOZURUCFDIY-UHFFFAOYSA-N
XLogP10.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
CID 12726234
1-[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxyoctadecane
CID 54153874
1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane;1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
CID 54377062
1-[1,1,1,2,5,5,6,6,7,7,7-Undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane
CID 139711765
1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane
CID 54377064
1-[1,3,3,3-Tetrafluoro-2-(trifluoromethyl)prop-1-enoxy]decane
CID 151364459
1-(1,2,3,3,3-Pentafluoroprop-1-enoxy)tetradecane
CID 175204949
1-(1,2,3,3,3-Pentafluoroprop-1-enoxy)octadecane
CID 175212033
1-(1,2,3,3,3-Pentafluoroprop-1-enoxy)tridecane
CID 175216269
1-(3-Methylbut-2-en-2-yloxy)octadecane
CID 175042117

Frequently Asked Questions

What is the IUPAC name of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane?
The IUPAC name of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane (CID 54377063) is 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane.
What is the SMILES notation for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane?
The canonical SMILES for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane is CCCCCCCCCCCCCCCCCCCCOC(C)=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane?
The InChIKey is GSGHOZURUCFDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-22(2)23(24(26,27)28)25(29,30)31/h3-21H2,1-2H3.
What are the key properties of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane?
1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane has a molecular weight of 474.61 g/mol, XLogP of 10.44, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane is sourced from PubChem (CID 54377063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).