Geometry & MOs

Info

ID:	404213
PubChem CID:	135065482
Reduced:	BrN2O2H19C25 (1)
Stoich.:	AB2C2D19E25 (1)
Weight, g/mol:	322.098078
ΔH_f, kcal/mol:	55.3
Dipole, Da:	2.98
IP(EA), eV:	-8.93(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1,1-trifluoro-2-(4-fluorophenyl)-6-phenylhex-3-yn-2-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C#CC2=C(C=CC(=C2)Br)C(=O)NC3=CC=CC=C3C4=NCCO4

DOS

IR

Vibrations