Geometry & MOs

Info

ID:	140054
PubChem CID:	52637387
Reduced:	ClFNO3H17C22 (1)
Stoich.:	ABCD3E17F22 (1)
Weight, g/mol:	395.10716
ΔH_f, kcal/mol:	-97.34
Dipole, Da:	1.61
IP(EA), eV:	-9.73(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,7R)-3-bromo-N-butyl-N-(2,2,2-trifluoroethyl)adamantane-1-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)CNC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations