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Halofantrine hydrochloride

CAT: 0127-BUP22248Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22248Size:1 mg
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CAS Number
36167-63-2
Synonyms
WR-171669 hydrochloride, SKF-102886
MDL Number
MFCD00879136
Smiles
Cl.FC(F)(F)C1=CC=C2C(=C1)C=3C=C(Cl)C=C(Cl)C3C=C2C(O)CCN(CCCC)CCCC

Chemical Information

(+-)-Halofantrine hydrochloride

See also: Halofantrina (annotation moved to); Halofantrine (annotation moved to).

CAS Number36167-63-2
PubChem CID37392
IUPAC Name3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride
Molecular FormulaC26H31Cl3F3NO
Molecular Weight536.9
Topological Polar Surface Area23.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity584
SMILES
CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl
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
InChIKey
WANGFTDWOFGECH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-Halofantrine hydrochloride
CAS: 36167-63-2
CID: 37392
Formula: C26H31Cl3F3NO
MW: 536.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass535.142332
Monoisotopic Mass535.142332
Topological Polar Surface Area23.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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