ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate

C13H14F2O3 — CID 11436773

IUPACethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(F)(F)C(=O)CCc1ccccc1
InChIInChI=1S/C13H14F2O3/c1-2-18-12(17)13(14,15)11(16)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNMXWGVJYTLXTAZ-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate

ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate (PubChem CID 11436773) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
PubChem CID11436773
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(F)(F)C(=O)CCc1ccccc1
InChIInChI=1S/C13H14F2O3/c1-2-18-12(17)13(14,15)11(16)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNMXWGVJYTLXTAZ-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.39
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

ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
CID 66097819
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
CID 106487514
ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
CID 55071448
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate (CID 11436773) is ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate is CCOC(=O)C(F)(F)C(=O)CCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate?
The InChIKey is NMXWGVJYTLXTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-2-18-12(17)13(14,15)11(16)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate?
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate has a molecular weight of 256.25 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 11436773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).