Geometry & MOs

Info

ID:	16129
PubChem CID:	460106
Reduced:	O2N4F5H19C22 (1)
Stoich.:	A2B4C5D19E22 (1)
Weight, g/mol:	466.142817
ΔH_f, kcal/mol:	-229.18
Dipole, Da:	5.39
IP(EA), eV:	-9.9(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1[C@](OCCN1C(=O)C2=CC=C(C=C2)C(F)(F)F)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F

DOS

IR

Vibrations