diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

C15H17F3O4 — CID 53401794

IUPACdiethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C15H17F3O4/c1-3-21-13(19)12(14(20)22-4-2)9-10-6-5-7-11(8-10)15(16,17)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyWWIUQVYVPHXRSB-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.99
Rot. Bonds6

About diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 53401794) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID53401794
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Namediethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C15H17F3O4/c1-3-21-13(19)12(14(20)22-4-2)9-10-6-5-7-11(8-10)15(16,17)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyWWIUQVYVPHXRSB-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate 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

ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 67404141
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
CID 22261940

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (CID 53401794) is diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is WWIUQVYVPHXRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-3-21-13(19)12(14(20)22-4-2)9-10-6-5-7-11(8-10)15(16,17)18/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 318.29 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 53401794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).