ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate

C13H13F5O4 — CID 134632352

IUPACethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C13H13F5O4/c1-2-20-11(19)6-3-8-7-9(22-13(16,17)18)4-5-10(8)21-12(14)15/h4-5,7,12H,2-3,6H2,1H3
InChIKeyGSCWROUTJBABTE-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.68
Rot. Bonds7

About ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate

ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134632352) has the molecular formula C13H13F5O4 and a molecular weight of 328.23 g/mol. Its IUPAC name is ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
PubChem CID134632352
Molecular FormulaC13H13F5O4
Molecular Weight328.23 g/mol
Exact Mass328.07
IUPAC Nameethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C13H13F5O4/c1-2-20-11(19)6-3-8-7-9(22-13(16,17)18)4-5-10(8)21-12(14)15/h4-5,7,12H,2-3,6H2,1H3
InChIKeyGSCWROUTJBABTE-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-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
CID 170997918
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632502
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methanamine
CID 167715263
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate (CID 134632352) is ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CCc1cc(OC(F)(F)F)ccc1OC(F)F.
What is the InChIKey of ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is GSCWROUTJBABTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O4/c1-2-20-11(19)6-3-8-7-9(22-13(16,17)18)4-5-10(8)21-12(14)15/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-[2-(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-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134632352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).