Geometry & MOs

Info

ID:	318851
PubChem CID:	126653539
Reduced:	P2O8C49H50 (1)
Stoich.:	A2B8C49D50 (1)
Weight, g/mol:	293.077596
ΔH_f, kcal/mol:	-318.27
Dipole, Da:	3.12
IP(EA), eV:	-8.18(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-aminopyridin-2-yl)oxy-2-(2,2,2-trifluoroethyl)benzonitrile

Drug info:

PubChemData

Smile

CCCCC1=C2C(=CC(=C1)OC)C3=C(C=CC(=C3)OC)OP(O2)OC4=C(C=C(C=C4C5=CC(=CC(=C5OP6OC7=C(C=C(C=C7)C)C8=CC(=CC(=C8O6)C)C)C)C)C)C

DOS

IR

Vibrations