Geometry & MOs

Info

ID:	71683
PubChem CID:	48415199
Reduced:	BrN2O2C17H21 (1)
Stoich.:	AB2C2D17E21 (1)
Weight, g/mol:	376.139862
ΔH_f, kcal/mol:	-1.43
Dipole, Da:	5.2
IP(EA), eV:	-8.95(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)CCC#C)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations