ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate

C13H12F6O4 — CID 13384242

IUPACethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(Oc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6O4/c1-3-22-10(20)11(12(14,15)16,13(17,18)19)23-9-6-4-8(21-2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyOUOKYUAEPAVUIV-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.50
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate

ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate (PubChem CID 13384242) has the molecular formula C13H12F6O4 and a molecular weight of 346.22 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
PubChem CID13384242
Molecular FormulaC13H12F6O4
Molecular Weight346.22 g/mol
Exact Mass346.06
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(Oc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6O4/c1-3-22-10(20)11(12(14,15)16,13(17,18)19)23-9-6-4-8(21-2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyOUOKYUAEPAVUIV-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
CID 66453718
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
ethyl 2,2-difluoro-2-(4-propylphenoxy)acetate
CID 66453939
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate (CID 13384242) is ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate is CCOC(=O)C(Oc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate?
The InChIKey is OUOKYUAEPAVUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O4/c1-3-22-10(20)11(12(14,15)16,13(17,18)19)23-9-6-4-8(21-2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate?
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate has a molecular weight of 346.22 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 13384242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).