Geometry & MOs

Info

ID:	18638
PubChem CID:	545020
Reduced:	BrFN2O2C20H20 (1)
Stoich.:	ABC2D2E20F20 (1)
Weight, g/mol:	418.06922
ΔH_f, kcal/mol:	-74.32
Dipole, Da:	5.72
IP(EA), eV:	-8.9(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3Br)F

DOS

IR

Vibrations