Geometry & MOs

Info

ID:	226639
PubChem CID:	87550949
Reduced:	BrINOF3H10C11 (1)
Stoich.:	ABCDE3F10G11 (1)
Weight, g/mol:	459.234491
ΔH_f, kcal/mol:	-160.11
Dipole, Da:	2.96
IP(EA), eV:	-9.63(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

Drug info:

PubChemData

Smile

CCC(C1=CC=C(C=C1)Br)(NC(=O)C(F)(F)F)I

DOS

IR

Vibrations