Geometry & MOs

Info

ID:	82538
PubChem CID:	49856153
Reduced:	BClFNO2C18H26 (1)
Stoich.:	ABCDE2F18G26 (1)
Weight, g/mol:	317.196237
ΔH_f, kcal/mol:	-195.74
Dipole, Da:	6.67
IP(EA), eV:	-9.26(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-2-(3-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](CC4=CC(=CC=C4)F)N.Cl

DOS

IR

Vibrations