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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
Names and Synonyms:
Fleroxacin
3-Quinolinecarboxylic acid, 6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-
6,8-Difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid
Ro 23-6240
AM 833
Fleroxacin
Megalocin
Flerofloxacin
Quinodis
Ro 23-6240/000
Megalone
Identifiers:
SMILES:
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
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)
Key Properties
Melting Point
270 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 369.34 g/mol | CAS Common Chemistry |
| 369.3430000000002 g/mol | RDKit | |
| 369.130026096 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 |
| 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 |
| Molar Refractivity | 90.76830000000005 | RDKit |
