tert-Butyl Methyl [3-Cyano-5-(trifluoromethyl)pyridin-2-yl]malonate

HCID 59017435

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)C(C(=O)OC(C)(C)C)c1ncc(C(F)(F)F)cc1C#N
InChIKey: REQQGSLIJZMKND-UHFFFAOYSA-N
Molecular formula: C15H15F3N2O4
Average molar mass: 344.29 g/mol

Names & identifiers

Preferred name: tert-Butyl Methyl [3-Cyano-5-(trifluoromethyl)pyridin-2-yl]malonate
IUPAC: 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]propanedioate

Names & synonyms

tert-Butyl Methyl [3-Cyano-5-(trifluoromethyl)pyridin-2-yl]malonateSCHEMBL14344619tert-Butyl methyl 2-[3-cyano-5-(trifluoromethyl)pyridin-2-yl]malonate

Database identifiers

PubChem CID: 59017435

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 89.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 533

Related reactions

7 records

New reaction record

HRID 96392As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 132842As productuspto-grants-2008_06

HRID 132843As reactantuspto-grants-2008_06

HRID 692770As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 969575As productuspto-grants-2007_12

HRID 969576As reactantuspto-grants-2007_12

HRID 1134083As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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