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

C13H12F3NO2 — CID 82350243

IUPACethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C#N)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)10(8-17)7-9-5-3-4-6-11(9)13(14,15)16/h3-6,10H,2,7H2,1H3
InChIKeyGYHFKZPAIQWHHY-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.95
Rot. Bonds4

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

ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 82350243) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID82350243
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C#N)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)10(8-17)7-9-5-3-4-6-11(9)13(14,15)16/h3-6,10H,2,7H2,1H3
InChIKeyGYHFKZPAIQWHHY-UHFFFAOYSA-N
XLogP2.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate (CID 82350243) is ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C#N)Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is GYHFKZPAIQWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-19-12(18)10(8-17)7-9-5-3-4-6-11(9)13(14,15)16/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate?
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 271.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 82350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).