Geometry & MOs

Info

ID:	275791
PubChem CID:	103817789
Reduced:	ClOF2N3C14H16 (1)
Stoich.:	ABC2D3E14F16 (1)
Weight, g/mol:	355.05454
ΔH_f, kcal/mol:	-104.51
Dipole, Da:	3.57
IP(EA), eV:	-8.73(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-iodo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

Drug info:

PubChemData

Smile

CCCN1C=C(C=N1)CNC2=CC(=C(C=C2)OC(F)F)Cl

DOS

IR

Vibrations