ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate

C13H13F5O3 — CID 134632499

IUPACethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C13H13F5O3/c1-2-20-11(19)6-4-8-3-5-9(13(16,17)18)10(7-8)21-12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyAPDQOBDGFRHTRS-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.80
Rot. Bonds6

About ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 134632499) has the molecular formula C13H13F5O3 and a molecular weight of 312.23 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
PubChem CID134632499
Molecular FormulaC13H13F5O3
Molecular Weight312.23 g/mol
Exact Mass312.08
IUPAC Nameethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C13H13F5O3/c1-2-20-11(19)6-4-8-3-5-9(13(16,17)18)10(7-8)21-12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyAPDQOBDGFRHTRS-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632502
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
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
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate (CID 134632499) is ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C(F)(F)F)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is APDQOBDGFRHTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O3/c1-2-20-11(19)6-4-8-3-5-9(13(16,17)18)10(7-8)21-12(14)15/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 312.23 g/mol, XLogP of 3.80, 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-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134632499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).