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Molecule
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
Identifiers
CAS Registry Number
121660-37-5
SMILES
O=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI Key
JAHBIRPTCXOGLB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxaldehyde Systematic Name
- 3-Quinolinecarboxaldehyde, 2-cyclopropyl-4-(4-fluorophenyl)- Synonym
- 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde Synonym
- 2-Cyclopropyl-3-formyl-4-(4-fluorophenyl)quinoline Synonym
- 2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carboxaldehyde Synonym
- 4-(4-Fluorophenyl)-2-cyclopropylquinoline-3-carboxaldehyde Synonym
- 2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.33 g/mol | CAS Common Chemistry |
| 291.32500000000005 g/mol | RDKit | |
| 291.325 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 4.730800000000003 | RDKit |
| 4.7308 | RDKit | |
| Molar Refractivity | 84.49950000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 291.105942288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 291.33 g/mol. Edit any field — others recompute live.
