Geometry & MOs

Info

ID:	172380
PubChem CID:	75501132
Reduced:	OSF2N3C13H13 (1)
Stoich.:	ABC2D3E13F13 (1)
Weight, g/mol:	313.215413
ΔH_f, kcal/mol:	-95.1
Dipole, Da:	9.58
IP(EA), eV:	-8.92(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]amino]-4-methylbenzonitrile

Drug info:

PubChemData

Smile

C1CCN(C(=O)C1)CSC2=NC3=CC(=C(C=C3N2)F)F

DOS

IR

Vibrations