Geometry & MOs

Info

ID:	426065
PubChem CID:	135135844
Reduced:	SF3N4C17H23 (1)
Stoich.:	AB3C4D17E23 (1)
Weight, g/mol:	434.175202
ΔH_f, kcal/mol:	-133.09
Dipole, Da:	7.15
IP(EA), eV:	-8.64(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-methylphenyl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

Drug info:

PubChemData

Smile

CC(C)N[C@@H]1CCCN(CC1)C2=C3C=C(SC3=NC=N2)CC(F)(F)F

DOS

IR

Vibrations