1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane

C14H17F11O — CID 12726234

IUPAC1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
SMILESCCCCCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F11O/c1-2-3-4-5-6-7-8-26-10(11(15,16)14(23,24)25)9(12(17,18)19)13(20,21)22/h2-8H2,1H3
InChIKeyPORAPCLXEBFKRH-UHFFFAOYSA-N
MW410.27 g/mol
LogP6.94
Rot. Bonds9

About 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane

1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane (PubChem CID 12726234) has the molecular formula C14H17F11O and a molecular weight of 410.27 g/mol. Its IUPAC name is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane.

Molecular Properties

Compound Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
PubChem CID12726234
Molecular FormulaC14H17F11O
Molecular Weight410.27 g/mol
Exact Mass410.11
IUPAC Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
SMILESCCCCCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F11O/c1-2-3-4-5-6-7-8-26-10(11(15,16)14(23,24)25)9(12(17,18)19)13(20,21)22/h2-8H2,1H3
InChIKeyPORAPCLXEBFKRH-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.27
LogP ≤ 56.94
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
1-(1,2,3,3,3-pentafluoroprop-1-enoxy)tetradecane
CID 175204949
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
dihexyl 2,2-difluoropropanedioate
CID 154336764
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
1,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-hexoxyhex-1-ene
CID 175759743
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
1,2,3,3,4,4,5,5,5-nonafluoro-1-pentoxypent-1-ene
CID 175759689

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane?
The IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane (CID 12726234) is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane.
What is the SMILES notation for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane?
The canonical SMILES for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane is CCCCCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane?
The InChIKey is PORAPCLXEBFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F11O/c1-2-3-4-5-6-7-8-26-10(11(15,16)14(23,24)25)9(12(17,18)19)13(20,21)22/h2-8H2,1H3.
What are the key properties of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane?
1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane has a molecular weight of 410.27 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane is sourced from PubChem (CID 12726234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).