Geometry & MOs

Info

ID:	31974
PubChem CID:	3726532
Reduced:	BrON2F3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	246.209599
ΔH_f, kcal/mol:	-149.56
Dipole, Da:	7.71
IP(EA), eV:	-8.96(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C(C2=CC(=CC=C2)C(F)(F)F)N3CCCNCC3

DOS

IR

Vibrations