Geometry & MOs

Info

ID:	446924
PubChem CID:	135278826
Reduced:	OSN3F5H16C22 (1)
Stoich.:	ABC3D5E16F22 (1)
Weight, g/mol:	301.9388
ΔH_f, kcal/mol:	-189.54
Dipole, Da:	3.67
IP(EA), eV:	-8.69(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-1-fluoro-4-(1,1,1-trifluoropropan-2-ylsulfanyl)benzene

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CNC2=N1)C3=C(C=CC(=C3)NSCC(F)(F)F)OC4=C(C=C(C=C4)F)F

DOS

IR

Vibrations