Geometry & MOs

Info

ID:	429679
PubChem CID:	135169730
Reduced:	ON2F10C14H16 (1)
Stoich.:	AB2C10D14E16 (1)
Weight, g/mol:	309.08891
ΔH_f, kcal/mol:	-560.64
Dipole, Da:	2.13
IP(EA), eV:	-9.58(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-2-[N-(8-fluoroisoquinolin-4-yl)-C-(trifluoromethyl)carbonimidoyl]buta-1,3-dien-1-amine

Drug info:

PubChemData

Smile

C1COCCN1/C(=C(\C(F)(F)F)/F)/N2CC(CC(C2)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations