ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate

C11H8F3NO3 — CID 134643116

IUPACethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(O)cc(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO3/c1-2-18-10(17)9-6(5-15)3-7(4-8(9)16)11(12,13)14/h3-4,16H,2H2,1H3
InChIKeyUQSPYNYEMAWWLU-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.46
Rot. Bonds2

About ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate

ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate (PubChem CID 134643116) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
PubChem CID134643116
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Nameethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(O)cc(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO3/c1-2-18-10(17)9-6(5-15)3-7(4-8(9)16)11(12,13)14/h3-4,16H,2H2,1H3
InChIKeyUQSPYNYEMAWWLU-UHFFFAOYSA-N
XLogP2.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate 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-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
CID 134655340
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
2-cyano-6-methoxy-4-(trifluoromethyl)benzamide
CID 171031277
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134643335
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate (CID 134643116) is ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate is CCOC(=O)c1c(O)cc(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate?
The InChIKey is UQSPYNYEMAWWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-2-18-10(17)9-6(5-15)3-7(4-8(9)16)11(12,13)14/h3-4,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate?
ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate has a molecular weight of 259.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134643116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).