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1682-16-2 | 9H-Purine, 2-chloro-9-(phenylmethyl)-6-(trifluoromethyl)-
CAS No: 1682-16-2 Catalog No: AG001XWT MDL No:
Product Description
Catalog Number:
AG001XWT
Chemical Name:
9H-Purine, 2-chloro-9-(phenylmethyl)-6-(trifluoromethyl)-
CAS Number:
1682-16-2
Molecular Formula:
C13H8ClF3N4
Molecular Weight:
312.6776
IUPAC Name:
9-benzyl-2-chloro-6-(trifluoromethyl)purine
InChI:
InChI=1S/C13H8ClF3N4/c14-12-19-10(13(15,16)17)9-11(20-12)21(7-18-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI Key:
UFOXGOJMAWVABW-UHFFFAOYSA-N
SMILES:
Clc1nc(c2c(n1)n(cn2)Cc1ccccc1)C(F)(F)F
NSC Number:
63341
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.039g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.68g/mol
Monoisotopic Mass:
312.039g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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