Geometry & MOs

Info

ID:	144088
PubChem CID:	53308994
Reduced:	ClN3O7H26C27 (1)
Stoich.:	AB3C7D26E27 (1)
Weight, g/mol:	277.107834
ΔH_f, kcal/mol:	-126.28
Dipole, Da:	3.47
IP(EA), eV:	-9.78(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

C[C@@](C=O)([C@H](C[N+](=O)[O-])C1=CC(=CC=C1)Cl)N(C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations