Geometry & MOs

Info

ID:	447619
PubChem CID:	135284277
Reduced:	S2F3O3N5C22H22 (1)
Stoich.:	A2B3C3D5E22F22 (1)
Weight, g/mol:	519.165526
ΔH_f, kcal/mol:	-174.91
Dipole, Da:	6.72
IP(EA), eV:	-9.32(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-(7-benzylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine

Drug info:

PubChemData

Smile

C1CN([C@@H](C[C@@H]1C(F)(F)F)C2=CC=CC=N2)C3CCOC4=C3C=CC(=C4)S(=O)(=O)NC5=NC=NS5

DOS

IR

Vibrations