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

C12H10F3NO3 — CID 134654225

IUPACethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c(O)c1C#N
InChIInChI=1S/C12H10F3NO3/c1-2-19-10(17)5-7-3-4-9(12(13,14)15)11(18)8(7)6-16/h3-4,18H,2,5H2,1H3
InChIKeyHGJVTSVWFFFRBH-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.39
Rot. Bonds3

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

ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate (PubChem CID 134654225) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
PubChem CID134654225
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c(O)c1C#N
InChIInChI=1S/C12H10F3NO3/c1-2-19-10(17)5-7-3-4-9(12(13,14)15)11(18)8(7)6-16/h3-4,18H,2,5H2,1H3
InChIKeyHGJVTSVWFFFRBH-UHFFFAOYSA-N
XLogP2.39
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097243
ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
CID 134654174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate (CID 134654225) is ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)c(O)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is HGJVTSVWFFFRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-19-10(17)5-7-3-4-9(12(13,14)15)11(18)8(7)6-16/h3-4,18H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 273.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).