ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate

C14H14F4O3 — CID 67404141

IUPACethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cc(F)cc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C14H14F4O3/c1-3-21-13(20)12(8(2)19)6-9-4-10(14(16,17)18)7-11(15)5-9/h4-5,7,12H,3,6H2,1-2H3
InChIKeyGXTKWMCMQOIZLM-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate

ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate (PubChem CID 67404141) has the molecular formula C14H14F4O3 and a molecular weight of 306.26 g/mol. Its IUPAC name is ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
PubChem CID67404141
Molecular FormulaC14H14F4O3
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Nameethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cc(F)cc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C14H14F4O3/c1-3-21-13(20)12(8(2)19)6-9-4-10(14(16,17)18)7-11(15)5-9/h4-5,7,12H,3,6H2,1-2H3
InChIKeyGXTKWMCMQOIZLM-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-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

(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79016437
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 70064729
ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate
CID 66983020
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
CID 115350555
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate (CID 67404141) is ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate is CCOC(=O)C(Cc1cc(F)cc(C(F)(F)F)c1)C(C)=O.
What is the InChIKey of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
The InChIKey is GXTKWMCMQOIZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O3/c1-3-21-13(20)12(8(2)19)6-9-4-10(14(16,17)18)7-11(15)5-9/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate has a molecular weight of 306.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate is sourced from PubChem (CID 67404141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).