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Molecule
3-(Bromomethyl)-2-Cyclopropyl-4-(4-Fluorophenyl)Quinoline
CAS: 154057-56-4 · C19H15BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154057-56-4
- Molecular Formula
- C19H15BrFN
- Molecular Mass
- 356.24 g/mol
Identifiers
CAS Registry Number
154057-56-4
SMILES
Fc1ccc(-c2c(CBr)c(C3CC3)nc3ccccc23)cc1
InChI Key
QCNHMJKMLPPGMF-UHFFFAOYSA-N
InChI
InChI=1S/C19H15BrFN/c20-11-16-18(12-7-9-14(21)10-8-12)15-3-1-2-4-17(15)22-19(16)13-5-6-13/h1-4,7-10,13H,5-6,11H2
Names and Synonyms
- 3-(Bromomethyl)-2-Cyclopropyl-4-(4-Fluorophenyl)Quinoline Synonym
- Quinoline, 3-(bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)- Synonym
- 3-(Bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.24 g/mol | CAS Common Chemistry |
| 356.23800000000006 g/mol | RDKit | |
| 356.238 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2C=3C=CC=CC3N=C(C2CBr)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15BrFN/c20-11-16-18(12-7-9-14(21)10-8-12)15-3-1-2-4-17(15)22-19(16)13-5-6-13/h1-4,7-10,13H,5-6,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QCNHMJKMLPPGMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 5.813200000000004 | RDKit |
| 5.8132 | RDKit | |
| Molar Refractivity | 91.74300000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 355.0371898 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 356.24 g/mol. Edit any field — others recompute live.
