2-(6-Cyano-2,3-difluorophenyl)malonic acid diethyl ester

HCID 57722720

Notes Reactions

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Basic information

CAS: 780769-51-9
Standard SMILES: CCOC(=O)C(C(=O)OCC)c1c(C#N)ccc(F)c1F
InChIKey: XAPUADYYRSDTSU-UHFFFAOYSA-N
Molecular formula: C14H13F2NO4
Average molar mass: 297.25 g/mol
Monoisotopic mass: 297.08126434

Names & identifiers

Preferred name: 2-(6-Cyano-2,3-difluorophenyl)malonic acid diethyl ester
IUPAC: diethyl 2-(6-cyano-2,3-difluorophenyl)propanedioate

Names & synonyms

SCHEMBL38920282-(6-Cyano-2,3-difluorophenyl)malonic acid diethyl esterXAPUADYYRSDTSU-UHFFFAOYSA-NDTXSID001206089780769-51-9Diethyl (6-cyano-2,3-difluorophenyl)propanedioate1,3-Diethyl 2-(6-cyano-2,3-difluorophenyl)propanedioate

Database identifiers

CAS: 780769-51-9
PubChem CID: 57722720
DTXSID: DTXSID001206089

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 76.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 21
Formal charge: 0
Complexity: 416

Related reactions

3 records

New reaction record

HRID 688729As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1987057As productuspto-grants-2009_06

HRID 1987058As reactantuspto-grants-2009_06

Compound notes

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