ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate

C12H10F3NO4 — CID 134653931

IUPACethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)cc(O)c1C#N
InChIInChI=1S/C12H10F3NO4/c1-2-19-11(18)4-7-3-8(20-12(13,14)15)5-10(17)9(7)6-16/h3,5,17H,2,4H2,1H3
InChIKeyQSVSNNPCXYUGIV-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate

ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate (PubChem CID 134653931) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
PubChem CID134653931
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)cc(O)c1C#N
InChIInChI=1S/C12H10F3NO4/c1-2-19-11(18)4-7-3-8(20-12(13,14)15)5-10(17)9(7)6-16/h3,5,17H,2,4H2,1H3
InChIKeyQSVSNNPCXYUGIV-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)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 2-[3-cyano-5-hydroxy-2-(trifluoromethoxy)phenyl]acetate
CID 134654219
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate (CID 134653931) is ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(OC(F)(F)F)cc(O)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate?
The InChIKey is QSVSNNPCXYUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-2-19-11(18)4-7-3-8(20-12(13,14)15)5-10(17)9(7)6-16/h3,5,17H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-cyano-3-hydroxy-5-(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-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).