methyl 4,4-difluoro-3-oxobutanoate

C5H6F2O3 — CID 13179258

IUPACmethyl 4,4-difluoro-3-oxobutanoate
SMILESCOC(=O)CC(=O)C(F)F
InChIInChI=1S/C5H6F2O3/c1-10-4(9)2-3(8)5(6)7/h5H,2H2,1H3
InChIKeyOHTZSGZMMOMLKA-UHFFFAOYSA-N
MW152.10 g/mol
LogP0.38
Rot. Bonds3

About methyl 4,4-difluoro-3-oxobutanoate

methyl 4,4-difluoro-3-oxobutanoate (PubChem CID 13179258) has the molecular formula C5H6F2O3 and a molecular weight of 152.10 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-oxobutanoate
PubChem CID13179258
Molecular FormulaC5H6F2O3
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Namemethyl 4,4-difluoro-3-oxobutanoate
SMILESCOC(=O)CC(=O)C(F)F
InChIInChI=1S/C5H6F2O3/c1-10-4(9)2-3(8)5(6)7/h5H,2H2,1H3
InChIKeyOHTZSGZMMOMLKA-UHFFFAOYSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.10
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 118525431
CID 118525431
methyl 3-bromo-3-fluoropropanoate
CID 57075525
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
CID 87726616
CID 87726616
ethyl 6,6-difluoro-3,5-dioxohexanoate
CID 141484387
dimethyl 2-acetyl-3-oxopentanedioate
CID 14878936
methyl 4-chloro-3-oxoheptanoate
CID 139840049
methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
CID 11390446
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-oxobutanoate?
The IUPAC name of methyl 4,4-difluoro-3-oxobutanoate (CID 13179258) is methyl 4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for methyl 4,4-difluoro-3-oxobutanoate?
The canonical SMILES for methyl 4,4-difluoro-3-oxobutanoate is COC(=O)CC(=O)C(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-oxobutanoate?
The InChIKey is OHTZSGZMMOMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O3/c1-10-4(9)2-3(8)5(6)7/h5H,2H2,1H3.
What are the key properties of methyl 4,4-difluoro-3-oxobutanoate?
methyl 4,4-difluoro-3-oxobutanoate has a molecular weight of 152.10 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 13179258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).