bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)

C54H64Br2F24O21 — CID 160568567

IUPACbis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)
SMILESCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(F)(F)OC(F)(F)F.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(F)(F)OCF.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(F)(F)OCF.CC1OC(=O)C(C)OC1=O.FCOC(F)(F)F.FCOC(F)(F)F.OCC(F)(F)OC(F)(F)F
InChIInChI=1S/2C15H18BrF3O3.C11H13F5O7.C6H8O4.C3H3F5O2.2C2H2F4O/c2*1-14(2,8-12(16)11-6-4-3-5-7-11)13(20)21-9-15(18,19)22-10-17;1-5(22-9(19)6(2)21-7(3)17)8(18)20-4-10(12,13)23-11(14,15)16;1-3-5(7)10-4(2)6(8)9-3;4-2(5,1-9)10-3(6,7)8;2*3-1-7-2(4,5)6/h2*3-7,12H,8-10H2,1-2H3;5-6H,4H2,1-3H3;3-4H,1-2H3;9H,1H2;2*1H2
InChIKeyRAGGGAQTORLYHD-UHFFFAOYSA-N
MW1664.84 g/mol
LogP14.65
Rot. Bonds27

About bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)

bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane) (PubChem CID 160568567) has the molecular formula C54H64Br2F24O21 and a molecular weight of 1664.84 g/mol. Its IUPAC name is bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane).

Molecular Properties

Compound Namebis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)
PubChem CID160568567
Molecular FormulaC54H64Br2F24O21
Molecular Weight1664.84 g/mol
Exact Mass1662.19
IUPAC Namebis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)
SMILESCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(F)(F)OC(F)(F)F.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(F)(F)OCF.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(F)(F)OCF.CC1OC(=O)C(C)OC1=O.FCOC(F)(F)F.FCOC(F)(F)F.OCC(F)(F)OC(F)(F)F
InChIInChI=1S/2C15H18BrF3O3.C11H13F5O7.C6H8O4.C3H3F5O2.2C2H2F4O/c2*1-14(2,8-12(16)11-6-4-3-5-7-11)13(20)21-9-15(18,19)22-10-17;1-5(22-9(19)6(2)21-7(3)17)8(18)20-4-10(12,13)23-11(14,15)16;1-3-5(7)10-4(2)6(8)9-3;4-2(5,1-9)10-3(6,7)8;2*3-1-7-2(4,5)6/h2*3-7,12H,8-10H2,1-2H3;5-6H,4H2,1-3H3;3-4H,1-2H3;9H,1H2;2*1H2
InChIKeyRAGGGAQTORLYHD-UHFFFAOYSA-N
XLogP14.65
TPSA259.71 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.84
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane) with MolForge

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Related Compounds

[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438633
[8-[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[12-[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;methane;methyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;[1-(5-methyl-3-phenylheptoxy)-1-oxopropan-2-yl] 2-acetyloxypropanoate
CID 158227381
3-chloropropyl 2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-(3-chloropropoxy)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoate;3-chloropropyl 2-[[2-[[3-(3-chloropropoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;ethane;sulfane
CID 161298844
[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438603
[3-(2,2-difluoro-2-fluorooxyethoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[2-(hydroxymethyl)-3-icosoxy-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[2-(hydroxymethyl)-2-methyl-3-oxo-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;1,1,3,3-tetrafluoro-1-(1,1,2-trifluoroethoxy)butane;1,1,2-trifluoroethyl hypofluorite
CID 160601697
[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438630
[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438628
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 160962020
2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
CID 101257070

Frequently Asked Questions

What is the IUPAC name of bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)?
The IUPAC name of bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane) (CID 160568567) is bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane).
What is the SMILES notation for bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)?
The canonical SMILES for bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane) is CC(=O)OC(C)C(=O)OC(C)C(=O)OCC(F)(F)OC(F)(F)F.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(F)(F)OCF.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(F)(F)OCF.CC1OC(=O)C(C)OC1=O.FCOC(F)(F)F.FCOC(F)(F)F.OCC(F)(F)OC(F)(F)F.
What is the InChIKey of bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)?
The InChIKey is RAGGGAQTORLYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18BrF3O3.C11H13F5O7.C6H8O4.C3H3F5O2.2C2H2F4O/c2*1-14(2,8-12(16)11-6-4-3-5-7-11)13(20)21-9-15(18,19)22-10-17;1-5(22-9(19)6(2)21-7(3)17)8(18)20-4-10(12,13)23-11(14,15)16;1-3-5(7)10-4(2)6(8)9-3;4-2(5,1-9)10-3(6,7)8;2*3-1-7-2(4,5)6/h2*3-7,12H,8-10H2,1-2H3;5-6H,4H2,1-3H3;3-4H,1-2H3;9H,1H2;2*1H2.
What are the key properties of bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)?
bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane) has a molecular weight of 1664.84 g/mol, XLogP of 14.65, 27 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane) is sourced from PubChem (CID 160568567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).