Geometry & MOs

Info

ID:	378923
PubChem CID:	134228439
Reduced:	O2F3N7C26H30 (1)
Stoich.:	A2B3C7D26E30 (1)
Weight, g/mol:	389.127501
ΔH_f, kcal/mol:	-147.3
Dipole, Da:	5.54
IP(EA), eV:	-9.02(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-2-N-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC[C@@H](CC1)N2C(=C(C(=N2)C3=CN(N=C3)CC4=CC=C(C=C4)C(F)(F)F)C#N)N

DOS

IR

Vibrations