2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne

C15H12F8O2 — CID 163572063

IUPAC2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne
SMILESCC#CC#CC#CC.CC(F)(F)C1(C)OC(F)(F)C(F)(C(F)(F)F)O1
InChIInChI=1S/C8H6.C7H6F8O2/c1-3-5-7-8-6-4-2;1-3(8,9)4(2)16-5(10,6(11,12)13)7(14,15)17-4/h1-2H3;1-2H3
InChIKeyGAFSDJQEZTUZNQ-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.26
Rot. Bonds1

About 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne

2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne (PubChem CID 163572063) has the molecular formula C15H12F8O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne
PubChem CID163572063
Molecular FormulaC15H12F8O2
Molecular Weight376.24 g/mol
Exact Mass376.07
IUPAC Name2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne
SMILESCC#CC#CC#CC.CC(F)(F)C1(C)OC(F)(F)C(F)(C(F)(F)F)O1
InChIInChI=1S/C8H6.C7H6F8O2/c1-3-5-7-8-6-4-2;1-3(8,9)4(2)16-5(10,6(11,12)13)7(14,15)17-4/h1-2H3;1-2H3
InChIKeyGAFSDJQEZTUZNQ-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;2-(difluoromethylidene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
CID 163624041
acetylene;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane
CID 163960521
2-(1,1-difluoroethyl)-4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane
CID 58696612
sulfuric acid;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 87965023
4-tert-butyl-2-(1,1-difluoroethyl)-4,5-difluoro-5-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-2-methyl-1,3-dioxolane;2-(1,1-difluoroethyl)-3a,4,4,5,5,6,6,7,7,7a-decafluoro-2-methyl-1,3-benzodioxole;2-(1,1-difluoroethyl)-3a,4,4,6,6,6a-hexafluoro-2-methylfuro[3,4-d][1,3]dioxole;2-(1,1-difluoroethyl)-4,5-difluoro-2,4-dimethyl-5-(trifluoromethyl)-1,3-dioxolane;2-(1,1-difluoroethyl)-4-[difluoro(trifluoromethoxy)methyl]-4,5-difluoro-2,5-dimethyl-1,3-dioxolane;2-(1,1-difluoroethyl)-4,4,5,5-tetrafluoro-2-methyl-1,3-dioxolane;2-(1,1-difluoroethyl)-4,4,5-trifluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-1,3-dioxolane;2-(1,1-difluoroethyl)-4,4,5-trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-2-methyl-1,3-dioxolane;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolane;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3-dioxolane;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;2-(1,1-difluoroethyl)-2,4,4-trimethyl-5,5-bis(trifluoromethyl)-1,3-dioxolane;penta-1,3-diyne
CID 163701748
2,2,3,3,5,6-hexafluoro-5,6-bis(trifluoromethyl)-1,4-dioxane
CID 54145359
icosa-2,4,6,8,10,12,14,16,18-nonayne
CID 22082360
butanal;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 174909301
CID 156620908
CID 156620908
2,2,3,3,4,5-hexafluoro-4,5-bis(trifluoromethyl)oxolane
CID 71396792
CID 175824010
CID 175824010
2-ethyl-4,5-difluoro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
CID 170016088

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne?
The IUPAC name of 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne (CID 163572063) is 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne.
What is the SMILES notation for 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne?
The canonical SMILES for 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne is CC#CC#CC#CC.CC(F)(F)C1(C)OC(F)(F)C(F)(C(F)(F)F)O1.
What is the InChIKey of 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne?
The InChIKey is GAFSDJQEZTUZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C7H6F8O2/c1-3-5-7-8-6-4-2;1-3(8,9)4(2)16-5(10,6(11,12)13)7(14,15)17-4/h1-2H3;1-2H3.
What are the key properties of 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne?
2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne has a molecular weight of 376.24 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane;octa-2,4,6-triyne is sourced from PubChem (CID 163572063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).