ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate

C13H15F3O3 — CID 177219164

IUPACethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-19-12(17)8-10(13(14,15)16)9-6-4-5-7-11(9)18-2/h4-7,10H,3,8H2,1-2H3
InChIKeyJFSGSXXFYLOZNU-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.29
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate

ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate (PubChem CID 177219164) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
PubChem CID177219164
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-19-12(17)8-10(13(14,15)16)9-6-4-5-7-11(9)18-2/h4-7,10H,3,8H2,1-2H3
InChIKeyJFSGSXXFYLOZNU-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate 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 (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
6,6,6-trifluoro-5-(2-methoxyphenyl)-3-methylhex-1-en-3-ol
CID 101034644
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
CID 66431538
ethyl 3-(2-methoxyphenyl)-3-morpholin-4-ylpropanoate
CID 64528220

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate (CID 177219164) is ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate is CCOC(=O)CC(c1ccccc1OC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
The InChIKey is JFSGSXXFYLOZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-19-12(17)8-10(13(14,15)16)9-6-4-5-7-11(9)18-2/h4-7,10H,3,8H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate has a molecular weight of 276.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 177219164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).