ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate

C12H9F4NO3 — CID 134653977

IUPACethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H9F4NO3/c1-2-19-10(18)5-7-3-8(6-17)11(13)9(4-7)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeySTCALNMVHIJSDJ-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate

ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate (PubChem CID 134653977) has the molecular formula C12H9F4NO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
PubChem CID134653977
Molecular FormulaC12H9F4NO3
Molecular Weight291.20 g/mol
Exact Mass291.05
IUPAC Nameethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H9F4NO3/c1-2-19-10(18)5-7-3-8(6-17)11(13)9(4-7)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeySTCALNMVHIJSDJ-UHFFFAOYSA-N
XLogP2.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[3-amino-4-bromo-5-(trifluoromethoxy)phenyl]acetate
CID 134632780
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
ethyl 2-[3-cyano-5-hydroxy-2-(trifluoromethoxy)phenyl]acetate
CID 134654219
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate (CID 134653977) is ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(C#N)c(F)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate?
The InChIKey is STCALNMVHIJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO3/c1-2-19-10(18)5-7-3-8(6-17)11(13)9(4-7)20-12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate has a molecular weight of 291.20 g/mol, XLogP of 2.70, 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-4-fluoro-5-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).