Geometry & MOs

Info

ID:	128281
PubChem CID:	51037549
Reduced:	ON5C20H25 (1)
Stoich.:	AB5C20D25 (1)
Weight, g/mol:	417.121273
ΔH_f, kcal/mol:	6.65
Dipole, Da:	1.76
IP(EA), eV:	-8.19(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-(4-fluorophenyl)-N'-[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]ethane-1,2-diamine

Drug info:

PubChemData

Smile

CC(C)(C)CN1C2=C(N=C(C=C2)N3CCCC4=C3C=CC=N4)N(C1=O)C

DOS

IR

Vibrations