Geometry & MOs

Info

ID:	66177
PubChem CID:	46500382
Reduced:	ClSN2O2F3C17H20 (1)
Stoich.:	ABC2D2E3F17G20 (1)
Weight, g/mol:	402.144279
ΔH_f, kcal/mol:	-225.08
Dipole, Da:	5.11
IP(EA), eV:	-8.74(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2,2-trifluoro-1-[(3E)-2-hydroxy-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]cyclohexen-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)CC1=NN(C(C1)(C(F)(F)F)O)C(=O)CSCC2=CC=CC=C2Cl

DOS

IR

Vibrations