ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate

C13H9F6NO3 — CID 134653381

IUPACethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C13H9F6NO3/c1-2-22-9(21)5-7-3-4-8(6-20)10(12(14,15)16)11(7)23-13(17,18)19/h3-4H,2,5H2,1H3
InChIKeyXEKFSBZAMXMYMW-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.58
Rot. Bonds4

About ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate

ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate (PubChem CID 134653381) has the molecular formula C13H9F6NO3 and a molecular weight of 341.21 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
PubChem CID134653381
Molecular FormulaC13H9F6NO3
Molecular Weight341.21 g/mol
Exact Mass341.05
IUPAC Nameethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C13H9F6NO3/c1-2-22-9(21)5-7-3-4-8(6-20)10(12(14,15)16)11(7)23-13(17,18)19/h3-4H,2,5H2,1H3
InChIKeyXEKFSBZAMXMYMW-UHFFFAOYSA-N
XLogP3.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[3-cyano-5-hydroxy-2-(trifluoromethoxy)phenyl]acetate
CID 134654219
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466
ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
CID 134653687
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate (CID 134653381) is ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is XEKFSBZAMXMYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3/c1-2-22-9(21)5-7-3-4-8(6-20)10(12(14,15)16)11(7)23-13(17,18)19/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 341.21 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134653381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).