Geometry & MOs

Info

ID:	328019
PubChem CID:	126691761
Reduced:	N3O5F8H27C31 (1)
Stoich.:	A3B5C8D27E31 (1)
Weight, g/mol:	258.00556
ΔH_f, kcal/mol:	-573.54
Dipole, Da:	11.35
IP(EA), eV:	-9.31(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-bromo-3-fluoro-2-methylphenyl)butan-2-one

Drug info:

PubChemData

Smile

C[C@H]1[C@H](OC(=O)N1CC2=C(C(=CC(=N2)N3CC(C3)(F)F)C)C4=C(C=CC(=C4)CCC(=O)O)O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations