ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate

C13H15F3O3 — CID 86728216

IUPACethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)8-4-6-10-5-3-7-11(9-10)19-13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3
InChIKeyOJLPUCADADHWLL-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.47
Rot. Bonds6

About ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate

ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate (PubChem CID 86728216) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
PubChem CID86728216
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)8-4-6-10-5-3-7-11(9-10)19-13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3
InChIKeyOJLPUCADADHWLL-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[3-(trifluoromethoxy)phenyl]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 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269950
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate (CID 86728216) is ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate is CCOC(=O)CCCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is OJLPUCADADHWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-2-18-12(17)8-4-6-10-5-3-7-11(9-10)19-13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate?
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 276.25 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 86728216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).