Geometry & MOs

Info

ID:

376207

PubChem CID:

134222214

Reduced:

BrClO2F3N6H19C25 (1)

Stoich.:

ABC2D3E6F19G25 (1)

Weight, g/mol:

462.143423

ΔHf, kcal/mol:

-139.95

Dipole, Da:

5.31

IP(EA), eV:

 -9.37(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-1-[3-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-5-methylphenyl]pyrimidin-2-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)/C=C/C(C2=CC(=C(C(=C2)Cl)N3C=CC(=NC3=O)N)N4C=CC(=NC4=O)N)C(F)(F)F)Br

DOS

IR

Vibrations