Geometry & MOs

Info

ID:	446444
PubChem CID:	135275012
Reduced:	OF3N6C29H29 (1)
Stoich.:	AB3C6D29E29 (1)
Weight, g/mol:	316.269005
ΔH_f, kcal/mol:	-90.57
Dipole, Da:	5.94
IP(EA), eV:	-8.45(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-3,3-difluoro-4-(2-methyl-2-pyrrolidin-1-ylpropyl)azepane

Drug info:

PubChemData

Smile

C1CCN(CC1)CN2CCN3C=C(C4=CC(=CC(=C43)C2)C(F)(F)F)C5=C(CNC5=O)C6=CN=C7N6C=CC=C7

DOS

IR

Vibrations