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Molecule
Mefloquine Hydrochloride
CAS: 51773-92-3 · C17H17ClF6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51773-92-3
- Molecular Formula
- C17H17ClF6N2O
- Molecular Mass
- 414.78 g/mol
Identifiers
CAS Registry Number
51773-92-3
SMILES
Cl.O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChI Key
WESWYMRNZNDGBX-HFEUSWDWNA-N
InChI
InChI=1/C17H16F6N2O.ClH/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;/h3-5,8,12,15,24,26H,1-2,6-7H2;1H/t12-,15+;/s2
Names and Synonyms
- Mefloquine Hydrochloride Common Name
- 4-Quinolinemethanol, α-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, hydrochloride (1:1), (αS)-rel- Synonym
- 4-Quinolinemethanol, α-2-piperidinyl-2,8-bis(trifluoromethyl)-, monohydrochloride, (R*,S*)-(±)- Synonym
- 4-Quinolinemethanol, α-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, monohydrochloride, (αS)-rel- Synonym
- Mefloquine hydrochloride Synonym
- WR 142490 Synonym
- 4-Quinolinemethanol, α-2-piperidinyl-2,8-bis(trifluoromethyl)-, monohydrochloride, (R*,S*)- Synonym
- Loriam Synonym
- Ro 21-5998/001 Synonym
- NSC 157387 Synonym
- Mefloquin hydrochloride Synonym
- (±)-Mefloquine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.78 g/mol | CAS Common Chemistry |
| 414.77700000000016 g/mol | RDKit | |
| 414.777 g/mol | RDKit | |
| 414.774 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(=C1)C(O)C3NCCCC3 | CAS Common Chemistry |
| InChI | InChI=1/C17H16F6N2O.ClH/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;/h3-5,8,12,15,24,26H,1-2,6-7H2;1H/t12-,15+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=WESWYMRNZNDGBX-HFEUSWDWNA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C (decomp) | CAS Common Chemistry |
| Name | Mefloquine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.150000000000006 Ų | RDKit |
| 45.15 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 4.869700000000003 | RDKit |
| 4.8697 | RDKit | |
| Molar Refractivity | 89.59650000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 414.09336016400005 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.
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MW = 414.78 g/mol. Edit any field — others recompute live.
