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

C12H10F3NO3 — CID 134655340

IUPACethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cc(C#N)c1O
InChIInChI=1S/C12H10F3NO3/c1-2-19-10(17)5-7-3-9(12(13,14)15)4-8(6-16)11(7)18/h3-4,18H,2,5H2,1H3
InChIKeyNTXBOUOGOYZAEH-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.39
Rot. Bonds3

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

ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate (PubChem CID 134655340) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
PubChem CID134655340
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cc(C#N)c1O
InChIInChI=1S/C12H10F3NO3/c1-2-19-10(17)5-7-3-9(12(13,14)15)4-8(6-16)11(7)18/h3-4,18H,2,5H2,1H3
InChIKeyNTXBOUOGOYZAEH-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

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Related Compounds

ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627
ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
CID 134643116
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate (CID 134655340) is ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)cc(C#N)c1O.
What is the InChIKey of ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is NTXBOUOGOYZAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-19-10(17)5-7-3-9(12(13,14)15)4-8(6-16)11(7)18/h3-4,18H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-cyano-2-hydroxy-5-(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-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134655340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).