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103146-26-5 | 4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide
CAS No: 103146-26-5 Catalog No: AG003908 MDL No:MFCD08436978
Product Description
Catalog Number:
AG003908
Chemical Name:
4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide
CAS Number:
103146-26-5
Molecular Formula:
C20H24BrFN2O2
Molecular Weight:
423.3192
MDL Number:
MFCD08436978
IUPAC Name:
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
InChI:
InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
InChI Key:
RVGFHORHCHHPCZ-UHFFFAOYSA-N
SMILES:
OCc1cc(C#N)ccc1C(c1ccc(cc1)F)(CCCN(C)C)O.Br
EC Number:
600-398-1
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.101g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
423.326g/mol
Monoisotopic Mass:
422.101g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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