Geometry & MOs

Info

ID:	343464
PubChem CID:	127266637
Reduced:	BrFON3H13C14 (1)
Stoich.:	ABCD3E13F14 (1)
Weight, g/mol:	308.163711
ΔH_f, kcal/mol:	-39.01
Dipole, Da:	4.91
IP(EA), eV:	-8.56(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine-4-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CC1C(=O)N)C2=NC=C(C3=C2C=C(C=C3)F)Br

DOS

IR

Vibrations