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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Related Compounds

dimethyl oxalate
CID 11120
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
dimethyl oxalate;hydrochloride
CID 172754902
methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
CID 89069178
methyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 23234717
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804
1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate
CID 90297810
methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
CID 10942471
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
CID 15051033
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145

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).