Geometry & MOs

Info

ID:	279401
PubChem CID:	103843760
Reduced:	O2F3N3C13H20 (1)
Stoich.:	A2B3C3D13E20 (1)
Weight, g/mol:	339.08339
ΔH_f, kcal/mol:	-231.8
Dipole, Da:	3.37
IP(EA), eV:	-10.28(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-bromophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCC(CC)(CNC(=O)CN1C=CC(=N1)C(F)(F)F)CO

DOS

IR

Vibrations