ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate

C13H13F5O4 — CID 134632502

IUPACethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F5O4/c1-2-20-11(19)4-3-8-5-9(21-12(14)15)7-10(6-8)22-13(16,17)18/h5-7,12H,2-4H2,1H3
InChIKeyHHMMRYBVLHJGDR-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.68
Rot. Bonds7

About ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate

ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134632502) has the molecular formula C13H13F5O4 and a molecular weight of 328.23 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
PubChem CID134632502
Molecular FormulaC13H13F5O4
Molecular Weight328.23 g/mol
Exact Mass328.07
IUPAC Nameethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F5O4/c1-2-20-11(19)4-3-8-5-9(21-12(14)15)7-10(6-8)22-13(16,17)18/h5-7,12H,2-4H2,1H3
InChIKeyHHMMRYBVLHJGDR-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610
ethyl 3-[3-chloro-5-(trifluoromethoxy)phenyl]propanoate
CID 134632586
ethyl 3-[3-(difluoromethoxy)-5-iodophenyl]propanoate
CID 134632506
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
CID 170997918
ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
CID 170998956
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate (CID 134632502) is ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CCc1cc(OC(F)F)cc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is HHMMRYBVLHJGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O4/c1-2-20-11(19)4-3-8-5-9(21-12(14)15)7-10(6-8)22-13(16,17)18/h5-7,12H,2-4H2,1H3.
What are the key properties of ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 328.23 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134632502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).