Geometry & MOs

Info

ID:	378943
PubChem CID:	134228460
Reduced:	F3O4N7C27H34 (1)
Stoich.:	A3B4C7D27E34 (1)
Weight, g/mol:	389.127501
ΔH_f, kcal/mol:	-270.75
Dipole, Da:	3.94
IP(EA), eV:	-8.9(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCCC(CCC1)N2C(=C(C(=N2)C3=CN(N=C3)CC4=CC(=CC=C4)OC(F)(F)F)C(=O)N)N

DOS

IR

Vibrations