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122488-70-4 | 9H-Purine, 6-chloro-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)-
CAS No: 122488-70-4 Catalog No: AG0017AR MDL No:
Product Description
Catalog Number:
AG0017AR
Chemical Name:
9H-Purine, 6-chloro-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)-
CAS Number:
122488-70-4
Molecular Formula:
C13H7ClF4N4
Molecular Weight:
330.6681
IUPAC Name:
6-chloro-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purine
InChI:
InChI=1S/C13H7ClF4N4/c14-10-9-11(21-12(20-10)13(16,17)18)22(6-19-9)5-7-3-1-2-4-8(7)15/h1-4,6H,5H2
InChI Key:
YOWCCHJCRYGTHI-UHFFFAOYSA-N
SMILES:
Fc1ccccc1Cn1cnc2c1nc(nc2Cl)C(F)(F)F
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.03g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.671g/mol
Monoisotopic Mass:
330.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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