2-(4-Fluoro-2-nitrophenylamino)butanoic acid

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Basic information

Standard SMILES: CCC(Nc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIKey: YSDAMUPQEPBPQB-UHFFFAOYSA-N
Molecular formula: C10H11FN2O4
Average molar mass: 242.2 g/mol
Monoisotopic mass: 242.070285

Names & identifiers

Preferred name: 2-(4-Fluoro-2-nitrophenylamino)butanoic acid
IUPAC: 2-(4-fluoro-2-nitroanilino)butanoic acid

Names & synonyms

SCHEMBL4869513YSDAMUPQEPBPQB-UHFFFAOYSA-NAKOS0058349062-(4-fluoro-2-nitrophenylamino)butanoic acid2-((4-fluoro-2-nitrophenyl)amino)butanoic acid

Database identifiers

PubChem CID: 19794340

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 95.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 295

Related reactions

8 records

New reaction record

HRID 75381As productuspto-grants-2014_09

HRID 75382As reactantuspto-grants-2014_09

HRID 91188As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 677121As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1019817As productuspto-grants-2014_05

HRID 1019818As reactantuspto-grants-2014_05

HRID 1228892As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2153669As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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