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2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxaldehyde
CAS: 121660-37-5 | C19H14FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121660-37-5
Molecular Formula:
C19H14FNO
Molecular Mass:
291.33 g/mol
Names and Synonyms:
2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxaldehyde
3-Quinolinecarboxaldehyde, 2-cyclopropyl-4-(4-fluorophenyl)-
2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde
2-Cyclopropyl-3-formyl-4-(4-fluorophenyl)quinoline
2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carboxaldehyde
4-(4-Fluorophenyl)-2-cyclopropylquinoline-3-carboxaldehyde
2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI:
InChI=1S/C19H14FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-11,13H,5-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.33 g/mol | CAS Common Chemistry |
| 291.32500000000005 g/mol | RDKit | |
| 291.105942288 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-11,13H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAHBIRPTCXOGLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 4.730800000000003 | RDKit |
| Molar Refractivity | 84.49950000000001 | RDKit |
