[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate

C12H15F7O4 — CID 159960048

IUPAC[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)C(=O)OC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F7O4/c1-5-9(3,13)8(21)22-6(2)7(20)23-10(4,11(14,15)16)12(17,18)19/h6H,5H2,1-4H3
InChIKeyHUOHTRYBLWJWJE-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.48
Rot. Bonds5

About [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate

[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate (PubChem CID 159960048) has the molecular formula C12H15F7O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate
PubChem CID159960048
Molecular FormulaC12H15F7O4
Molecular Weight356.23 g/mol
Exact Mass356.09
IUPAC Name[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)C(=O)OC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F7O4/c1-5-9(3,13)8(21)22-6(2)7(20)23-10(4,11(14,15)16)12(17,18)19/h6H,5H2,1-4H3
InChIKeyHUOHTRYBLWJWJE-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate with MolForge

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Related Compounds

(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate
CID 160514346
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate (CID 159960048) is [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC(C)C(=O)OC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate?
The InChIKey is HUOHTRYBLWJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O4/c1-5-9(3,13)8(21)22-6(2)7(20)23-10(4,11(14,15)16)12(17,18)19/h6H,5H2,1-4H3.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate?
[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate has a molecular weight of 356.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 159960048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).