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Molecule
Fleroxacin
CAS: 79660-72-3 · C17H18F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79660-72-3
- Molecular Formula
- C17H18F3N3O3
- Molecular Mass
- 369.34 g/mol
Identifiers
CAS Registry Number
79660-72-3
SMILES
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChI Key
XBJBPGROQZJDOJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
Names and Synonyms
- Fleroxacin Common Name
- 3-Quinolinecarboxylic acid, 6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo- Synonym
- 6,8-Difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
- Ro 23-6240 Synonym
- AM 833 Synonym
- Fleroxacin Synonym
- Megalocin Synonym
- Flerofloxacin Synonym
- Quinodis Synonym
- Ro 23-6240/000 Synonym
- Megalone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.34 g/mol | CAS Common Chemistry |
| 369.3430000000002 g/mol | RDKit | |
| 369.343 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(F)C(=C(F)C=C2C1=O)N3CCN(C)CC3)CCF | CAS Common Chemistry |
| InChI | InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=XBJBPGROQZJDOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | Fleroxacin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.78 Ų | RDKit |
| LogP | 1.6991999999999998 | RDKit |
| 1.6992 | RDKit | |
| Molar Refractivity | 90.76830000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 369.130026096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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.
External Resources
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MW = 369.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18F3N3O3.
