Geometry & MOs

Info

ID:	318228
PubChem CID:	126649867
Reduced:	NSO4F9H16C28 (1)
Stoich.:	ABC4D9E16F28 (1)
Weight, g/mol:	297.98163
ΔH_f, kcal/mol:	-486.6
Dipole, Da:	10.33
IP(EA), eV:	-9.66(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-bromo-4-(trifluoromethyl)phenoxy]propan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=N1)C2=C(C=CC(=C2)C(F)(F)F)[C@H]3CCOC4=C3C=CC(=C4)S(=O)(=O)OC5=C(C(=C(C(=C5F)F)F)F)F)F

DOS

IR

Vibrations