Geometry & MOs

Info

ID:	139810
PubChem CID:	52600896
Reduced:	NF3C14H17 (1)
Stoich.:	AB3C14D17 (1)
Weight, g/mol:	349.103811
ΔH_f, kcal/mol:	-89.65
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918974
Charge, e:	0

Chem-info

IUPAC name:

1-(4-cyanophenyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

Drug info:

PubChemData

Smile

C=CC[NH+](CC=C)CC1=CC=C(C=C1)C(F)(F)F

DOS

IR

Vibrations