Geometry & MOs

Info

ID:	154240
PubChem CID:	56313646
Reduced:	BrFON2C22H24 (1)
Stoich.:	ABCD2E22F24 (1)
Weight, g/mol:	480.134002
ΔH_f, kcal/mol:	-24.63
Dipole, Da:	3.81
IP(EA), eV:	-9.07(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2(CC2)C3=CC=C(C=C3)Br)CC4=CC=CC=C4F

DOS

IR

Vibrations