Geometry & MOs

Info

ID:	376063
PubChem CID:	134222065
Reduced:	Cl2F3N3H18C21 (1)
Stoich.:	A2B3C3D18E21 (1)
Weight, g/mol:	444.158011
ΔH_f, kcal/mol:	-90.56
Dipole, Da:	5.54
IP(EA), eV:	-8.19(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]pyridin-2-amine

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1NC=CN)C#N)/C=C/C(C2=CC(=C(C(=C2)C)Cl)Cl)C(F)(F)F

DOS

IR

Vibrations