ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate

C13H14F2O3 — CID 170345680

IUPACethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2O3/c1-3-18-12(16)4-8(2)13(17)9-5-10(14)7-11(15)6-9/h5-8H,3-4H2,1-2H3
InChIKeyDIFOZDQNEYZLQP-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate

ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate (PubChem CID 170345680) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate
PubChem CID170345680
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2O3/c1-3-18-12(16)4-8(2)13(17)9-5-10(14)7-11(15)6-9/h5-8H,3-4H2,1-2H3
InChIKeyDIFOZDQNEYZLQP-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
5-amino-1-(3-fluoro-5-methylphenyl)-2-methylpentan-1-one
CID 116613443
methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
CID 137378003
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636356
2-amino-1-(3,5-difluorophenyl)-3-methoxypropan-1-one
CID 116594175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate (CID 170345680) is ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate is CCOC(=O)CC(C)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate?
The InChIKey is DIFOZDQNEYZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-3-18-12(16)4-8(2)13(17)9-5-10(14)7-11(15)6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate?
ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate has a molecular weight of 256.25 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 170345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).