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830330-43-3 | 1H-Purin-6-amine, 8-bromo-N,N-dipropyl-2-(trifluoromethyl)-
CAS No: 830330-43-3 Catalog No: AG004XV7 MDL No:
Product Description
Catalog Number:
AG004XV7
Chemical Name:
1H-Purin-6-amine, 8-bromo-N,N-dipropyl-2-(trifluoromethyl)-
CAS Number:
830330-43-3
Molecular Formula:
C12H15BrF3N5
Molecular Weight:
366.1802
IUPAC Name:
8-bromo-N,N-dipropyl-2-(trifluoromethyl)-7H-purin-6-amine
InChI:
InChI=1S/C12H15BrF3N5/c1-3-5-21(6-4-2)9-7-8(19-11(13)17-7)18-10(20-9)12(14,15)16/h3-6H2,1-2H3,(H,17,18,19,20)
InChI Key:
YYFKLSIAIJQHMZ-UHFFFAOYSA-N
SMILES:
CCCN(c1[nH]c(nc2c1nc(n2)Br)C(F)(F)F)CCC
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
365.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
366.186g/mol
Monoisotopic Mass:
365.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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