Geometry & MOs

Info

ID:	398101
PubChem CID:	135031793
Reduced:	ON2F7H13C16 (1)
Stoich.:	AB2C7D13E16 (1)
Weight, g/mol:	208.182715
ΔH_f, kcal/mol:	-340.68
Dipole, Da:	4.63
IP(EA), eV:	-9.75(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butan-2-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C=CN=C2C(=O)[C@@H](C)C(C(C(F)(F)F)(F)F)(F)F

DOS

IR

Vibrations