Geometry & MOs

Info

ID:	376184
PubChem CID:	134222189
Reduced:	ClN3O3F6H14C22 (1)
Stoich.:	AB3C3D6E14F22 (1)
Weight, g/mol:	412.02858
ΔH_f, kcal/mol:	-364.5
Dipole, Da:	11.69
IP(EA), eV:	-9.7(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-4-[(E)-3-(3,4-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1/C=C/C(C2=CC(=CC(=C2)Cl)N3C=CC(=NC3=O)N)C(F)(F)F)C(F)(F)F)C(=O)O

DOS

IR

Vibrations