Geometry & MOs

Info

ID:	178642
PubChem CID:	76360842
Reduced:	BrNO2F3H15C18 (1)
Stoich.:	ABC2D3E15F18 (1)
Weight, g/mol:	446.218113
ΔH_f, kcal/mol:	-183.06
Dipole, Da:	4.09
IP(EA), eV:	-9.11(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-4,4,4-trifluoro-3-phenylbut-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1NC(=O)C=C(C2=CC=CC=C2)C(F)(F)F)OC)Br

DOS

IR

Vibrations