ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate

C12H11F3N2O2 — CID 104572310

IUPACethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
SMILESCCOC(=O)C(C)(C#N)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H11F3N2O2/c1-3-19-10(18)11(2,7-16)9-6-8(4-5-17-9)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyUOMVYEQXMGPPLL-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate

ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate (PubChem CID 104572310) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
PubChem CID104572310
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Nameethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
SMILESCCOC(=O)C(C)(C#N)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H11F3N2O2/c1-3-19-10(18)11(2,7-16)9-6-8(4-5-17-9)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyUOMVYEQXMGPPLL-UHFFFAOYSA-N
XLogP2.44
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104572258
2-[4-(trifluoromethyl)-2-pyridinyl]propan-2-amine
CID 115009349
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
CID 170947614
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
CID 104572337
ethyl 2-(4-chloro-2-pyridinyl)-2,2-difluoroacetate
CID 71143679
ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate
CID 106543851
ethyl 2-[cyclopropyl-[4-(trifluoromethyl)-2-pyridinyl]amino]acetate
CID 66329484
ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102154827
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate?
The IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate (CID 104572310) is ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate is CCOC(=O)C(C)(C#N)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate?
The InChIKey is UOMVYEQXMGPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-3-19-10(18)11(2,7-16)9-6-8(4-5-17-9)12(13,14)15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate?
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate has a molecular weight of 272.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate is sourced from PubChem (CID 104572310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).