ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate

C13H12F3NO3 — CID 134655126

IUPACethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)ccc(C#N)c1OC
InChIInChI=1S/C13H12F3NO3/c1-3-20-11(18)6-9-10(13(14,15)16)5-4-8(7-17)12(9)19-2/h4-5H,3,6H2,1-2H3
InChIKeyLTCGSDXJJMASBA-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate (PubChem CID 134655126) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
PubChem CID134655126
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)ccc(C#N)c1OC
InChIInChI=1S/C13H12F3NO3/c1-3-20-11(18)6-9-10(13(14,15)16)5-4-8(7-17)12(9)19-2/h4-5H,3,6H2,1-2H3
InChIKeyLTCGSDXJJMASBA-UHFFFAOYSA-N
XLogP2.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate (CID 134655126) is ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1c(C(F)(F)F)ccc(C#N)c1OC.
What is the InChIKey of ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate?
The InChIKey is LTCGSDXJJMASBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-3-20-11(18)6-9-10(13(14,15)16)5-4-8(7-17)12(9)19-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate has a molecular weight of 287.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).