Geometry & MOs

Info

ID:	299531
PubChem CID:	117687286
Reduced:	ClF4N5C19H20 (1)
Stoich.:	AB4C5D19E20 (1)
Weight, g/mol:	351.173148
ΔH_f, kcal/mol:	-149.99
Dipole, Da:	3.74
IP(EA), eV:	-9.12(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-N,N-bis(fluoromethyl)-9-[(1-methyltetrazol-5-yl)methyl]purin-6-amine

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC2=C(C(=N1)N(CC(F)(F)F)CF)N=CN2CC3=CC=CC=C3Cl

DOS

IR

Vibrations