3-Dibenzylamino-2,6-difluoro-benzoic acid benzyl ester

HCID 58477118

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(OCc1ccccc1)c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F
InChIKey: IPPBPTJPJWYLLG-UHFFFAOYSA-N
Molecular formula: C28H23F2NO2
Average molar mass: 443.5 g/mol

Names & identifiers

Preferred name: 3-Dibenzylamino-2,6-difluoro-benzoic acid benzyl ester
IUPAC: benzyl 3-(dibenzylamino)-2,6-difluorobenzoate

Names & synonyms

SCHEMBL1848166IPPBPTJPJWYLLG-UHFFFAOYSA-N3-dibenzylamino-2,6-difluoro-benzoic acid benzyl ester

Database identifiers

PubChem CID: 58477118

Properties

Computed structural properties

XLogP: 6.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 33
Formal charge: 0
Complexity: 564

Related reactions

10 records

New reaction record

HRID 38103As productuspto-grants-2013_09

HRID 38104As reactantuspto-grants-2013_09

HRID 45842As productuspto-grants-2013_09

HRID 45843As reactantuspto-grants-2013_09

HRID 671974As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1217069As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1565375As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1843630As productuspto-grants-2015_02

Compound notes

Loading…