Geometry & MOs

Info

ID:	76618
PubChem CID:	48425155
Reduced:	BrO2F3N3C15H21 (1)
Stoich.:	AB2C3D3E15F21 (1)
Weight, g/mol:	402.176642
ΔH_f, kcal/mol:	-222.28
Dipole, Da:	3.61
IP(EA), eV:	-8.79(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)N2CCN(CC2)CCCOCC(F)(F)F)Br

DOS

IR

Vibrations