Geometry & MOs

Info

ID:	159107
PubChem CID:	57260343
Reduced:	OCl2N2F6C36H37 (1)
Stoich.:	AB2C2D6E36F37 (1)
Weight, g/mol:	411.330129
ΔH_f, kcal/mol:	-302.37
Dipole, Da:	8.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755815
Charge, e:	0

Chem-info

IUPAC name:

4-[2-cyclohexyl-4-(4-pentylcyclohexyl)butyl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1CC(=O)N(CC(C1)(CC[N+]23CCC(CC2)(CC3)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)CC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations