3-Dimethylamino-1-(4-fluoro-phenyl)-propan-1-one

HCID 415994

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 55831-59-9
Standard SMILES: CN(C)CCC(=O)c1ccc(F)cc1
InChIKey: XYMOGNZVKMQGSM-UHFFFAOYSA-N
Molecular formula: C11H14FNO
Average molar mass: 195.23 g/mol
Monoisotopic mass: 195.10594223

Names & identifiers

Preferred name: 3-Dimethylamino-1-(4-fluoro-phenyl)-propan-1-one
IUPAC: 3-(dimethylamino)-1-(4-fluorophenyl)propan-1-one

Names & synonyms

55831-59-93-Dimethylamino-1-(4-fluoro-phenyl)-propan-1-oneDTXSID40328972RefChem:278926DTXCID902800761-Propanone, 3-(dimethylamino)-1-(4-fluorophenyl)-3-(dimethylamino)-1-(4-fluorophenyl)propan-1-oneNCIOpen2_004058SCHEMBL4897835CHEMBL1625393XYMOGNZVKMQGSM-UHFFFAOYSA-NAKOS008965344

Database identifiers

CAS: 55831-59-9
PubChem CID: 415994
DTXSID: DTXSID40328972
ChEMBL: CHEMBL1625393
Nikkaji: J575.321J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 186

Related reactions

2 records

New reaction record

HRID 628831As reactantuspto-grants-2016_04

HRID 1113650As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

Loading…