4,4-difluoro-2-methyl-3-oxobutanoic acid

C5H6F2O3 — CID 129278724

IUPAC4,4-difluoro-2-methyl-3-oxobutanoic acid
SMILESCC(C(=O)O)C(=O)C(F)F
InChIInChI=1S/C5H6F2O3/c1-2(5(9)10)3(8)4(6)7/h2,4H,1H3,(H,9,10)
InChIKeyJRVQOOXTNCGDJY-UHFFFAOYSA-N
MW152.10 g/mol
LogP0.54
Rot. Bonds3

About 4,4-difluoro-2-methyl-3-oxobutanoic acid

4,4-difluoro-2-methyl-3-oxobutanoic acid (PubChem CID 129278724) has the molecular formula C5H6F2O3 and a molecular weight of 152.10 g/mol. Its IUPAC name is 4,4-difluoro-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-methyl-3-oxobutanoic acid
PubChem CID129278724
Molecular FormulaC5H6F2O3
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Name4,4-difluoro-2-methyl-3-oxobutanoic acid
SMILESCC(C(=O)O)C(=O)C(F)F
InChIInChI=1S/C5H6F2O3/c1-2(5(9)10)3(8)4(6)7/h2,4H,1H3,(H,9,10)
InChIKeyJRVQOOXTNCGDJY-UHFFFAOYSA-N
XLogP0.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.10
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroacetic acid;gallane
CID 173230413
copper;2,2-difluoroacetic acid
CID 88507984
(2R,4R,5R)-5-hydroxy-2,4-dimethyl-3-oxohexanoic acid
CID 54351758
alumane;2-fluoropropanoic acid
CID 173229818
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
(2S)-3-fluoro-2-methylbutanoic acid
CID 163728037
3-hydroxy-2-methyl-3-oxopropanoate
CID 5461058
2,2-difluoroacetic acid;prop-1-yne
CID 175526677
2-methylpropanoic acid
CID 173073412
4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid
CID 90039716
fluoromethane;2-hydroxypropanoic acid
CID 174688580
(E,2R)-2,3-dimethylpent-3-enoic acid
CID 14452500

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methyl-3-oxobutanoic acid?
The IUPAC name of 4,4-difluoro-2-methyl-3-oxobutanoic acid (CID 129278724) is 4,4-difluoro-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 4,4-difluoro-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 4,4-difluoro-2-methyl-3-oxobutanoic acid is CC(C(=O)O)C(=O)C(F)F.
What is the InChIKey of 4,4-difluoro-2-methyl-3-oxobutanoic acid?
The InChIKey is JRVQOOXTNCGDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O3/c1-2(5(9)10)3(8)4(6)7/h2,4H,1H3,(H,9,10).
What are the key properties of 4,4-difluoro-2-methyl-3-oxobutanoic acid?
4,4-difluoro-2-methyl-3-oxobutanoic acid has a molecular weight of 152.10 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 129278724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).