Geometry & MOs

Info

ID:	314853
PubChem CID:	126623727
Reduced:	BrN3O4C14H20 (1)
Stoich.:	AB3C4D14E20 (1)
Weight, g/mol:	302.092137
ΔH_f, kcal/mol:	-167.98
Dipole, Da:	3.9
IP(EA), eV:	-9.4(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)NC1=NC(=CC=C1)Br)OC(=O)N)OC(C)(C)C

DOS

IR

Vibrations