Geometry & MOs

Info

ID:	323331
PubChem CID:	126674191
Reduced:	BrN3F4H6C13 (1)
Stoich.:	AB3C4D6E13 (1)
Weight, g/mol:	455.154465
ΔH_f, kcal/mol:	-112.94
Dipole, Da:	4.1
IP(EA), eV:	-9.93(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Drug info:

PubChemData

Smile

C1=CN2C(=NC(=N2)Br)C(=C1)C3=C(C=CC(=C3)F)C(F)(F)F

DOS

IR

Vibrations