Geometry & MOs

Info

ID:	140087
PubChem CID:	52644364
Reduced:	Cl2N2O2F3H9C18 (1)
Stoich.:	A2B2C2D3E9F18 (1)
Weight, g/mol:	377.033349
ΔH_f, kcal/mol:	-145.06
Dipole, Da:	4.72
IP(EA), eV:	-9.76(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(1,3-benzodioxole-5-carbonyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)C(F)(F)F)/C=C(\C#N)/C(=O)C2=C(C=CC=C2Cl)Cl

DOS

IR

Vibrations