Geometry & MOs

Info

ID:	322363
PubChem CID:	126669921
Reduced:	ClN2F3H22C26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	454.166826
ΔH_f, kcal/mol:	-88.92
Dipole, Da:	1.9
IP(EA), eV:	-9.4(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-fluoro-5-methoxyphenyl)methyl]-1-[1-[4-(trifluoromethyl)phenyl]isoquinolin-3-yl]ethanamine

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=CC=C1)Cl)NC(C)C2=NC3=CC=CC=C3C(=C2)C4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations