Geometry & MOs

Info

ID:	282397
PubChem CID:	103925205
Reduced:	BrNO2F3H7C9 (1)
Stoich.:	ABC2D3E7F9 (1)
Weight, g/mol:	366.98533
ΔH_f, kcal/mol:	-178.11
Dipole, Da:	4.34
IP(EA), eV:	-9.88(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-bromo-2-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

CONC(=O)C1=C(C=C(C=C1)Br)C(F)(F)F

DOS

IR

Vibrations