[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

C90H123Br3F28O18 — CID 160601697

IUPAC[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
SMILESCC(C)(CC(Br)c1ccccc1)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)OF.CC(F)(F)CC(F)(F)OC(F)(F)CF.CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CO)COC(=O)C(C)(C)CC(Br)c1ccccc1.FCC(F)(F)OF
InChIInChI=1S/C37H63BrO5.C26H27BrF14O5.C19H24BrF3O6.C6H7F7O.C2H2F4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-42-35(41)37(4,30-39)31-43-34(40)36(2,3)29-33(38)32-26-23-22-24-27-32;1-18(2,10-15(27)14-8-6-5-7-9-14)16(43)45-12-19(3,11-42)17(44)46-13-21(30,31)23(34,35)25(38,39)26(40,41)24(36,37)22(32,33)20(4,28)29;1-17(2,9-14(20)13-7-5-4-6-8-13)15(25)27-11-18(3,10-24)16(26)28-12-19(21,22)29-23;1-4(8,9)2-5(10,11)14-6(12,13)3-7;3-1-2(4,5)7-6/h22-24,26-27,33,39H,5-21,25,28-31H2,1-4H3;5-9,15,42H,10-13H2,1-4H3;4-8,14,24H,9-12H2,1-3H3;2-3H2,1H3;1H2
InChIKeyREIXXBPKZIYEKP-UHFFFAOYSA-N
MW2264.61 g/mol
LogP27.53
Rot. Bonds61

About [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

[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 (PubChem CID 160601697) has the molecular formula C90H123Br3F28O18 and a molecular weight of 2264.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160601697
Molecular FormulaC90H123Br3F28O18
Molecular Weight2264.61 g/mol
Exact Mass2260.58
IUPAC Name[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
SMILESCC(C)(CC(Br)c1ccccc1)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)OF.CC(F)(F)CC(F)(F)OC(F)(F)CF.CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CO)COC(=O)C(C)(C)CC(Br)c1ccccc1.FCC(F)(F)OF
InChIInChI=1S/C37H63BrO5.C26H27BrF14O5.C19H24BrF3O6.C6H7F7O.C2H2F4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-42-35(41)37(4,30-39)31-43-34(40)36(2,3)29-33(38)32-26-23-22-24-27-32;1-18(2,10-15(27)14-8-6-5-7-9-14)16(43)45-12-19(3,11-42)17(44)46-13-21(30,31)23(34,35)25(38,39)26(40,41)24(36,37)22(32,33)20(4,28)29;1-17(2,9-14(20)13-7-5-4-6-8-13)15(25)27-11-18(3,10-24)16(26)28-12-19(21,22)29-23;1-4(8,9)2-5(10,11)14-6(12,13)3-7;3-1-2(4,5)7-6/h22-24,26-27,33,39H,5-21,25,28-31H2,1-4H3;5-9,15,42H,10-13H2,1-4H3;4-8,14,24H,9-12H2,1-3H3;2-3H2,1H3;1H2
InChIKeyREIXXBPKZIYEKP-UHFFFAOYSA-N
XLogP27.53
TPSA246.18 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds61
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.61
LogP ≤ 527.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [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 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
[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438630
[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
[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
[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438603
octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
CID 54485197
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
1-phenylpentyl 2-octyldecanoate
CID 129279318
heptyl 1-phenylpropyl carbonate
CID 67180028

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(CC(Br)c1ccccc1)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F.CC(C)(CC(Br)c1ccccc1)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)OF.CC(F)(F)CC(F)(F)OC(F)(F)CF.CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(CO)COC(=O)C(C)(C)CC(Br)c1ccccc1.FCC(F)(F)OF.
What is the InChIKey of [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?
The InChIKey is REIXXBPKZIYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63BrO5.C26H27BrF14O5.C19H24BrF3O6.C6H7F7O.C2H2F4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-42-35(41)37(4,30-39)31-43-34(40)36(2,3)29-33(38)32-26-23-22-24-27-32;1-18(2,10-15(27)14-8-6-5-7-9-14)16(43)45-12-19(3,11-42)17(44)46-13-21(30,31)23(34,35)25(38,39)26(40,41)24(36,37)22(32,33)20(4,28)29;1-17(2,9-14(20)13-7-5-4-6-8-13)15(25)27-11-18(3,10-24)16(26)28-12-19(21,22)29-23;1-4(8,9)2-5(10,11)14-6(12,13)3-7;3-1-2(4,5)7-6/h22-24,26-27,33,39H,5-21,25,28-31H2,1-4H3;5-9,15,42H,10-13H2,1-4H3;4-8,14,24H,9-12H2,1-3H3;2-3H2,1H3;1H2.
What are the key properties of [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?
[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 has a molecular weight of 2264.61 g/mol, XLogP of 27.53, 61 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160601697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).