ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate

C13H12F3NO4 — CID 134655313

IUPACethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(OC)cc1OC(F)(F)F
InChIInChI=1S/C13H12F3NO4/c1-3-20-12(18)6-10-8(7-17)4-9(19-2)5-11(10)21-13(14,15)16/h4-5H,3,6H2,1-2H3
InChIKeyNOCYFMFDBJIYPV-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate

ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate (PubChem CID 134655313) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
PubChem CID134655313
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(OC)cc1OC(F)(F)F
InChIInChI=1S/C13H12F3NO4/c1-3-20-12(18)6-10-8(7-17)4-9(19-2)5-11(10)21-13(14,15)16/h4-5H,3,6H2,1-2H3
InChIKeyNOCYFMFDBJIYPV-UHFFFAOYSA-N
XLogP2.57
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 2-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)phenyl]acetate
CID 134653867
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate (CID 134655313) is ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(C#N)cc(OC)cc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate?
The InChIKey is NOCYFMFDBJIYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-3-20-12(18)6-10-8(7-17)4-9(19-2)5-11(10)21-13(14,15)16/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate has a molecular weight of 303.24 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134655313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).