Geometry & MOs

Info

ID:	434077
PubChem CID:	135174234
Reduced:	BrClSN2C18H20 (1)
Stoich.:	ABCD2E18F20 (1)
Weight, g/mol:	385.176582
ΔH_f, kcal/mol:	57.14
Dipole, Da:	3.63
IP(EA), eV:	-8.54(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-2-[3-[(pyrrolidin-3-ylmethylamino)methyl]phenyl]ethenyl]-3-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

C1C(CN1)CNCC2=CC=C(C=C2)SCC3=C(C=C(C=C3)Cl)Br

DOS

IR

Vibrations