benzyl 2,2,4-trifluoro-3-oxobutanoate

C11H9F3O3 — CID 87975459

IUPACbenzyl 2,2,4-trifluoro-3-oxobutanoate
SMILESO=C(CF)C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C11H9F3O3/c12-6-9(15)11(13,14)10(16)17-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGEDIUUCVYRSNIF-UHFFFAOYSA-N
MW246.18 g/mol
LogP1.90
Rot. Bonds5

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

benzyl 2,2,4-trifluoro-3-oxobutanoate (PubChem CID 87975459) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is benzyl 2,2,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2,2,4-trifluoro-3-oxobutanoate
PubChem CID87975459
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Namebenzyl 2,2,4-trifluoro-3-oxobutanoate
SMILESO=C(CF)C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C11H9F3O3/c12-6-9(15)11(13,14)10(16)17-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGEDIUUCVYRSNIF-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.90
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

benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 87446866
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
CID 178072119
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162994134
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,4-trifluoro-3-oxobutanoate?
The IUPAC name of benzyl 2,2,4-trifluoro-3-oxobutanoate (CID 87975459) is benzyl 2,2,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for benzyl 2,2,4-trifluoro-3-oxobutanoate?
The canonical SMILES for benzyl 2,2,4-trifluoro-3-oxobutanoate is O=C(CF)C(F)(F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2,4-trifluoro-3-oxobutanoate?
The InChIKey is GEDIUUCVYRSNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-6-9(15)11(13,14)10(16)17-7-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of benzyl 2,2,4-trifluoro-3-oxobutanoate?
benzyl 2,2,4-trifluoro-3-oxobutanoate has a molecular weight of 246.18 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 87975459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).