Geometry & MOs

Info

ID:	71730
PubChem CID:	48415273
Reduced:	ClO2F3N3C16H17 (1)
Stoich.:	AB2C3D3E16F17 (1)
Weight, g/mol:	306.15437
ΔH_f, kcal/mol:	-161.82
Dipole, Da:	5.13
IP(EA), eV:	-9.1(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(3,4-difluorophenyl)propan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC(=C(N=C2)OCC(F)(F)F)Cl

DOS

IR

Vibrations