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

C12H10F3NO4 — CID 134655659

IUPACethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(OC(F)(F)F)c1O
InChIInChI=1S/C12H10F3NO4/c1-2-19-9(17)5-7-3-4-8(6-16)11(10(7)18)20-12(13,14)15/h3-4,18H,2,5H2,1H3
InChIKeyLIXSGJAAQJBOHF-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate (PubChem CID 134655659) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
PubChem CID134655659
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(OC(F)(F)F)c1O
InChIInChI=1S/C12H10F3NO4/c1-2-19-9(17)5-7-3-4-8(6-16)11(10(7)18)20-12(13,14)15/h3-4,18H,2,5H2,1H3
InChIKeyLIXSGJAAQJBOHF-UHFFFAOYSA-N
XLogP2.27
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
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-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate (CID 134655659) is ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(OC(F)(F)F)c1O.
What is the InChIKey of ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate?
The InChIKey is LIXSGJAAQJBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-2-19-9(17)5-7-3-4-8(6-16)11(10(7)18)20-12(13,14)15/h3-4,18H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate has a molecular weight of 289.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134655659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).