ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate

C12H11F2NO3 — CID 134654491

IUPACethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(O)cc1C#N
InChIInChI=1S/C12H11F2NO3/c1-2-18-11(17)5-7-3-9(12(13)14)10(16)4-8(7)6-15/h3-4,12,16H,2,5H2,1H3
InChIKeyVSVUANVPWSUOFO-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate

ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate (PubChem CID 134654491) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
PubChem CID134654491
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(O)cc1C#N
InChIInChI=1S/C12H11F2NO3/c1-2-18-11(17)5-7-3-9(12(13)14)10(16)4-8(7)6-15/h3-4,12,16H,2,5H2,1H3
InChIKeyVSVUANVPWSUOFO-UHFFFAOYSA-N
XLogP2.31
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]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-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
CID 134654815
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-(2-cyano-5-hydroxy-4-iodophenyl)acetate
CID 134655685
ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
CID 134654015
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate (CID 134654491) is ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate is CCOC(=O)Cc1cc(C(F)F)c(O)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate?
The InChIKey is VSVUANVPWSUOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-18-11(17)5-7-3-9(12(13)14)10(16)4-8(7)6-15/h3-4,12,16H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate?
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate has a molecular weight of 255.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate is sourced from PubChem (CID 134654491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).