Geometry & MOs

Info

ID:	377051
PubChem CID:	134223087
Reduced:	NOF3C11H12 (1)
Stoich.:	ABC3D11E12 (1)
Weight, g/mol:	231.087098
ΔH_f, kcal/mol:	-189.44
Dipole, Da:	4.42
IP(EA), eV:	-9.57(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine

Drug info:

PubChemData

Smile

C[C@H]1[C@H](C2=C(CO1)C=CC(=C2)C(F)(F)F)N

DOS

IR

Vibrations