Geometry & MOs

Info

ID:	241192
PubChem CID:	96021854
Reduced:	F2N2H16C17 (1)
Stoich.:	A2B2C16D17 (1)
Weight, g/mol:	298.128155
ΔH_f, kcal/mol:	-48.49
Dipole, Da:	2.26
IP(EA), eV:	-8.38(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[3-[(1R)-6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]propanenitrile

Drug info:

PubChemData

Smile

C1CN[C@H](C2=C1C=C(C=C2F)F)[C@H]3CC4=CC=CC=C4N3

DOS

IR

Vibrations