Geometry & MOs

Info

ID:	58896
PubChem CID:	24715150
Reduced:	SN3O3C14H21 (1)
Stoich.:	AB3C3D14E21 (1)
Weight, g/mol:	181.126678
ΔH_f, kcal/mol:	-99.37
Dipole, Da:	2.99
IP(EA), eV:	-9.33(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-fluorophenyl)methyl]butan-2-amine

Drug info:

PubChemData

Smile

CCCC(C(=O)OCC)SC1=NC=C(N1CCC#N)CO

DOS

IR

Vibrations