Geometry & MOs

Info

ID:	231871
PubChem CID:	87574826
Reduced:	Cl2S2F3O8N9C50H60 (1)
Stoich.:	A2B2C3D8E9F50G60 (1)
Weight, g/mol:	303.972576
ΔH_f, kcal/mol:	-393.95
Dipole, Da:	3.13
IP(EA), eV:	-9.26(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-chloro-4-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone

Drug info:

Smile

C[C@@H]([C@H]1CCN(C[C@@H]1C2=CC=C(C=C2)Cl)C(=O)N3CCN(CC3)S(=O)(=O)C)OC4=NC=C(C=C4)C#N.C[C@@H]([C@H]1CCN(C[C@@H]1C2=CC=C(C=C2)Cl)C(=O)N3CCN(CC3)S(=O)(=O)C)OC4=NC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations