Geometry & MOs

Info

ID:	197380
PubChem CID:	78960149
Reduced:	BrClSO2N3C13H17 (1)
Stoich.:	ABCD2E3F13G17 (1)
Weight, g/mol:	247.118399
ΔH_f, kcal/mol:	-46.07
Dipole, Da:	3.06
IP(EA), eV:	-8.74(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-but-3-ynyl-3-(trifluoromethyl)cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC1CN2CCCC2CN1S(=O)(=O)C3=C(N=CC(=C3)Br)Cl

DOS

IR

Vibrations