Geometry & MOs

Info

ID:	340575
PubChem CID:	127262586
Reduced:	PN5O10C49H58 (1)
Stoich.:	AB5C10D49E58 (1)
Weight, g/mol:	336.93421
ΔH_f, kcal/mol:	-327.2
Dipole, Da:	4.33
IP(EA), eV:	-8.6(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-iodo-2-(trifluoromethyl)phenyl]methanamine;hydrochloride

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

DOS

IR

Vibrations