methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate

C6H4F6O3 — CID 166696612

IUPACmethyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
SMILESCOC(=O)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3/c1-15-4(14)2(13)3(5(7,8)9)6(10,11)12/h3H,1H3
InChIKeyCXIUOWSNTOHPTD-UHFFFAOYSA-N
MW238.08 g/mol
LogP1.47
Rot. Bonds2

About methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate

methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate (PubChem CID 166696612) has the molecular formula C6H4F6O3 and a molecular weight of 238.08 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
PubChem CID166696612
Molecular FormulaC6H4F6O3
Molecular Weight238.08 g/mol
Exact Mass238.01
IUPAC Namemethyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
SMILESCOC(=O)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3/c1-15-4(14)2(13)3(5(7,8)9)6(10,11)12/h3H,1H3
InChIKeyCXIUOWSNTOHPTD-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate (CID 166696612) is methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate is COC(=O)C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate?
The InChIKey is CXIUOWSNTOHPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O3/c1-15-4(14)2(13)3(5(7,8)9)6(10,11)12/h3H,1H3.
What are the key properties of methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate?
methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate has a molecular weight of 238.08 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 166696612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).