[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate

C12H17F5O4 — CID 59611868

IUPAC[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H17F5O4/c1-5-10(3,4)8(18)21-7(2)12(16,17)9(19)20-6-11(13,14)15/h7H,5-6H2,1-4H3
InChIKeySUBJRFIXCGXJGU-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.10
Rot. Bonds6

About [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate

[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 59611868) has the molecular formula C12H17F5O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID59611868
Molecular FormulaC12H17F5O4
Molecular Weight320.25 g/mol
Exact Mass320.10
IUPAC Name[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H17F5O4/c1-5-10(3,4)8(18)21-7(2)12(16,17)9(19)20-6-11(13,14)15/h7H,5-6H2,1-4H3
InChIKeySUBJRFIXCGXJGU-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
CID 90305078
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
CID 89272636
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
2,2,2-trifluoroethyl 2,2,3,3-tetrafluoropropanoate
CID 134247680
2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158148725
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate (CID 59611868) is [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)F.
What is the InChIKey of [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is SUBJRFIXCGXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O4/c1-5-10(3,4)8(18)21-7(2)12(16,17)9(19)20-6-11(13,14)15/h7H,5-6H2,1-4H3.
What are the key properties of [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 320.25 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59611868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).