ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate

C12H10F3NO3 — CID 59825201

IUPACethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)7-19-10-4-3-9(12(13,14)15)5-8(10)6-16/h3-5H,2,7H2,1H3
InChIKeyFQCCSVDVTBTXMS-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.52
Rot. Bonds4

About ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate

ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate (PubChem CID 59825201) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
PubChem CID59825201
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)7-19-10-4-3-9(12(13,14)15)5-8(10)6-16/h3-5H,2,7H2,1H3
InChIKeyFQCCSVDVTBTXMS-UHFFFAOYSA-N
XLogP2.52
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
CID 134655340
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)benzonitrile
CID 61102860
ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
CID 2821204
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate (CID 59825201) is ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate is CCOC(=O)COc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate?
The InChIKey is FQCCSVDVTBTXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-18-11(17)7-19-10-4-3-9(12(13,14)15)5-8(10)6-16/h3-5H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate?
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate has a molecular weight of 273.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 59825201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).