Geometry & MOs

Info

ID:	22628
PubChem CID:	598025
Reduced:	BrClF3N5H10C13 (1)
Stoich.:	ABC3D5E10F13 (1)
Weight, g/mol:	406.97602
ΔH_f, kcal/mol:	-81.39
Dipole, Da:	9.1
IP(EA), eV:	-9.3(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-chloro-6-methylpyrimidin-2-yl)guanidine

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N=C(N)NC2=CC(=C(C=C2)Br)C(F)(F)F)Cl

DOS

IR

Vibrations