ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate

C12H13F3O3 — CID 134632500

IUPACethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-2-17-11(16)6-4-8-3-5-9(13)10(7-8)18-12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyCIPWHHQRTFCSKI-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.92
Rot. Bonds6

About ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate

ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate (PubChem CID 134632500) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
PubChem CID134632500
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-2-17-11(16)6-4-8-3-5-9(13)10(7-8)18-12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyCIPWHHQRTFCSKI-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate 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-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[3-(difluoromethoxy)-5-iodophenyl]propanoate
CID 134632506
methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate
CID 134649354
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate (CID 134632500) is ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(F)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate?
The InChIKey is CIPWHHQRTFCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-17-11(16)6-4-8-3-5-9(13)10(7-8)18-12(14)15/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate?
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate has a molecular weight of 262.23 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate is sourced from PubChem (CID 134632500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).