ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate

C9H14F2O3 — CID 154367287

IUPACethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)(C(C)=O)C(F)F
InChIInChI=1S/C9H14F2O3/c1-4-9(6(3)12,7(10)11)8(13)14-5-2/h7H,4-5H2,1-3H3
InChIKeyZYPHVFDQXVPQKF-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate

ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate (PubChem CID 154367287) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
PubChem CID154367287
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Nameethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)(C(C)=O)C(F)F
InChIInChI=1S/C9H14F2O3/c1-4-9(6(3)12,7(10)11)8(13)14-5-2/h7H,4-5H2,1-3H3
InChIKeyZYPHVFDQXVPQKF-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate
CID 122392013
2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
CID 175694660
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-difluoro-2-(1,1,2,2-tetrafluoroethoxy)acetate
CID 13141610
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate (CID 154367287) is ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate is CCOC(=O)C(CC)(C(C)=O)C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate?
The InChIKey is ZYPHVFDQXVPQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-4-9(6(3)12,7(10)11)8(13)14-5-2/h7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate?
ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate has a molecular weight of 208.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 154367287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).