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Molecule
(±)-Halofantrine Hydrochloride
CAS: 36167-63-2 · C26H31Cl3F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36167-63-2
- Molecular Formula
- C26H31Cl3F3NO
- Molecular Mass
- 536.89 g/mol
Identifiers
CAS Registry Number
36167-63-2
SMILES
CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl
InChI Key
WANGFTDWOFGECH-UHFFFAOYSA-N
InChI
InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H
Names and Synonyms
- (±)-Halofantrine Hydrochloride Common Name
- 9-Phenanthrenemethanol, 1,3-dichloro-α-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-, hydrochloride (1:1) Synonym
- 9-Phenanthrenemethanol, 1,3-dichloro-α-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-, hydrochloride Synonym
- 9-[3-(Dibutylamino)-1-hydroxypropyl]-1,3-dichloro-6-(trifluoromethyl)phenanthrene hydrochloride Synonym
- WR 171669 Synonym
- (±)-Halofantrine hydrochloride Synonym
- Halofantrine hydrochloride Synonym
- SKF 102886 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.89 g/mol | CAS Common Chemistry |
| 536.8930000000001 g/mol | RDKit | |
| 536.893 g/mol | RDKit | |
| 536.884 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C2C(=C1)C=3C=C(Cl)C=C(Cl)C3C=C2C(O)CCN(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WANGFTDWOFGECH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-96 °C | CAS Common Chemistry |
| Name | (±)-Halofantrine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 9.066099999999997 | RDKit |
| 9.0661 | RDKit | |
| 9.32 | chempirical lib | |
| Molar Refractivity | 139.55679999999995 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 535.142332312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 536.89 g/mol. Edit any field — others recompute live.
