1-(1,1-Dimethylethyl)-1,4-dihydro-6,7-difluoro-4-oxo-3-quinolinecarboxylic acid

HCID 14839593

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21
InChIKey: BOENESHSMHPTSG-UHFFFAOYSA-N
Molecular formula: C14H13F2NO3
Average molar mass: 281.25 g/mol
Monoisotopic mass: 281.0863496

Names & identifiers

Preferred name: 1-(1,1-Dimethylethyl)-1,4-dihydro-6,7-difluoro-4-oxo-3-quinolinecarboxylic acid
IUPAC: 1-tert-butyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

Names & synonyms

SCHEMBL7845387BOENESHSMHPTSG-UHFFFAOYSA-N1-(1,1-dimethylethyl)-1,4-dihydro-6,7-difluoro-4-oxo-3-quinolinecarboxylic acid6,7-DIFLUORO-1-(1,1-DIMETHYLETHYL)-1,4-DIHYDRO-4-OXO-3-QUINOLINE CARBOXYLIC ACID

Database identifiers

PubChem CID: 14839593

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 470

Related reactions

7 records

New reaction record

HRID 314782As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 934562As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1031557As reactantuspto-grants-1990_09

HRID 1031581As productuspto-grants-1990_09

HRID 1089199As reactantuspto-grants-1990_10

HRID 1089223As productuspto-grants-1990_10

HRID 1138093As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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