4-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)butan-1-one
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Basic information
- CAS
15997-82-7- Standard SMILES
O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1- InChIKey
NMALCZJKSYZTRE-UHFFFAOYSA-N- Molecular formula
- C19H20FNO
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.15289242
Names & identifiers
- Preferred name
- 4-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)butan-1-one
- IUPAC
- 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one
- English name
- 4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-(4-fluorophenyl)-1-butanone
- Molecular formula
- C19H20FNO
- Molecular weight
- 297.37
Names & synonyms
CHEMBL38189944-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one4-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)butan-1-oneNMALCZJKSYZTRE-UHFFFAOYSA-NOprea1_034945Oprea1_173605SCHEMBL7647981BDBM50182747STK004170AKOS000650068AB00105385-01AO-365/15162067
Show more names
1-Butanone, 4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-(4-fluorophenyl)-
2-((4-(4-Fluorophenyl)-4-oxobutyl))-1,2,3,4-tetrahydroisoquinoline4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-(4-fluorophenyl)-1-butanone15997-82-7
Database identifiers
- CAS
15997-82-7- PubChem CID
- 27620
- ChEMBL
CHEMBL3818994
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 449.2 · 449.2±40.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- pka
- 8.38 · 8.38±0.20(Predicted)
Related reactions
3 records
Compound notes
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