4,4,4-trifluoro-2-methylidene-3-oxobutanoate

C5H2F3O3- — CID 150725472

IUPAC4,4,4-trifluoro-2-methylidene-3-oxobutanoate
SMILESC=C(C(=O)[O-])C(=O)C(F)(F)F
InChIInChI=1S/C5H3F3O3/c1-2(4(10)11)3(9)5(6,7)8/h1H2,(H,10,11)/p-1
InChIKeyJQSWJKIALAQUTL-UHFFFAOYSA-M
MW167.06 g/mol
LogP-0.58
Rot. Bonds2

About 4,4,4-trifluoro-2-methylidene-3-oxobutanoate

4,4,4-trifluoro-2-methylidene-3-oxobutanoate (PubChem CID 150725472) has the molecular formula C5H2F3O3- and a molecular weight of 167.06 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylidene-3-oxobutanoate.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylidene-3-oxobutanoate
PubChem CID150725472
Molecular FormulaC5H2F3O3-
Molecular Weight167.06 g/mol
Exact Mass167.00
IUPAC Name4,4,4-trifluoro-2-methylidene-3-oxobutanoate
SMILESC=C(C(=O)[O-])C(=O)C(F)(F)F
InChIInChI=1S/C5H3F3O3/c1-2(4(10)11)3(9)5(6,7)8/h1H2,(H,10,11)/p-1
InChIKeyJQSWJKIALAQUTL-UHFFFAOYSA-M
XLogP-0.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.06
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
potassium;phosphoric acid;2,2,2-trifluoroacetate
CID 175199303
3,3,3-trifluoro-2-oxopropanoyl fluoride
CID 2782444
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
dipotassium;2,2,3,3-tetrafluorobutanedioate
CID 154632126
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
The IUPAC name of 4,4,4-trifluoro-2-methylidene-3-oxobutanoate (CID 150725472) is 4,4,4-trifluoro-2-methylidene-3-oxobutanoate.
What is the SMILES notation for 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
The canonical SMILES for 4,4,4-trifluoro-2-methylidene-3-oxobutanoate is C=C(C(=O)[O-])C(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
The InChIKey is JQSWJKIALAQUTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H3F3O3/c1-2(4(10)11)3(9)5(6,7)8/h1H2,(H,10,11)/p-1.
What are the key properties of 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
4,4,4-trifluoro-2-methylidene-3-oxobutanoate has a molecular weight of 167.06 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylidene-3-oxobutanoate is sourced from PubChem (CID 150725472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).