Geometry & MOs

Info

ID:	376140
PubChem CID:	134222143
Reduced:	BrOCl2F3H12C18 (1)
Stoich.:	ABC2D3E12F18 (1)
Weight, g/mol:	547.14461
ΔH_f, kcal/mol:	-156.97
Dipole, Da:	3.44
IP(EA), eV:	-9.94(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1Cl)C(/C=C/C2=CC(=C(C=C2)C=O)Br)C(F)(F)F)Cl

DOS

IR

Vibrations