Geometry & MOs

Info

ID:	71554
PubChem CID:	48415032
Reduced:	BrFN2O2C16H18 (1)
Stoich.:	ABC2D2E16F18 (1)
Weight, g/mol:	300.183778
ΔH_f, kcal/mol:	-45.33
Dipole, Da:	2.35
IP(EA), eV:	-9.04(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(2,6-dimethylphenoxy)ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)COC2=C(C=C(C=C2)Br)F

DOS

IR

Vibrations