ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate

C12H11F2NO3 — CID 134654833

IUPACethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)ccc(C#N)c1O
InChIInChI=1S/C12H11F2NO3/c1-2-18-10(16)5-9-8(12(13)14)4-3-7(6-15)11(9)17/h3-4,12,17H,2,5H2,1H3
InChIKeyNCCDWXOPZPKLHN-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate

ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate (PubChem CID 134654833) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
PubChem CID134654833
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)ccc(C#N)c1O
InChIInChI=1S/C12H11F2NO3/c1-2-18-10(16)5-9-8(12(13)14)4-3-7(6-15)11(9)17/h3-4,12,17H,2,5H2,1H3
InChIKeyNCCDWXOPZPKLHN-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

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Related Compounds

ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
CID 134653687
ethyl 2-[3-cyano-2-(difluoromethyl)-6-hydroxyphenyl]acetate
CID 134654452
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652469
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
CID 134655075
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate (CID 134654833) is ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate is CCOC(=O)Cc1c(C(F)F)ccc(C#N)c1O.
What is the InChIKey of ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate?
The InChIKey is NCCDWXOPZPKLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-18-10(16)5-9-8(12(13)14)4-3-7(6-15)11(9)17/h3-4,12,17H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate?
ethyl 2-[3-cyano-6-(difluoromethyl)-2-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-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate is sourced from PubChem (CID 134654833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).