Geometry & MOs

Info

ID:	431197
PubChem CID:	135171267
Reduced:	PSO2N5C20H22 (1)
Stoich.:	ABC2D5E20F22 (1)
Weight, g/mol:	196.118733
ΔH_f, kcal/mol:	-30.85
Dipole, Da:	6.63
IP(EA), eV:	-8.29(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,3-diamine

Drug info:

PubChemData

Smile

CC1=CSC2=C1C(=O)/C(=C/3\NC4=C(N3)C=C(C=C4)N5CCN(CC5)C)/C(=O)N2P

DOS

IR

Vibrations