Geometry & MOs

Info

ID:	71459
PubChem CID:	48414911
Reduced:	OCl2N2C16H18 (1)
Stoich.:	AB2C2D16E18 (1)
Weight, g/mol:	324.144948
ΔH_f, kcal/mol:	10.65
Dipole, Da:	2.95
IP(EA), eV:	-8.87(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=C(C=CC=C2Cl)Cl

DOS

IR

Vibrations