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

C12H10F3NO2 — CID 11032522

IUPACethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)10(7-16)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,2H2,1H3
InChIKeyAUUMEFXEQLSWBU-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.88
Rot. Bonds3

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

ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 11032522) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID11032522
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Nameethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)10(7-16)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,2H2,1H3
InChIKeyAUUMEFXEQLSWBU-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate (CID 11032522) is ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is AUUMEFXEQLSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-2-18-11(17)10(7-16)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate?
ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 257.21 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 11032522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).