Geometry & MOs

Info

ID:	439601
PubChem CID:	135229379
Reduced:	FON7C16H20 (1)
Stoich.:	ABC7D16E20 (1)
Weight, g/mol:	162.084479
ΔH_f, kcal/mol:	16.68
Dipole, Da:	4.86
IP(EA), eV:	-7.87(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-but-3-ynyl-1-fluoro-4-methylbenzene

Drug info:

PubChemData

Smile

CC1=CN=C2N1C=C(N=C2NC3=CN(N=C3OC)C)N4CC[C@@H](C4)F

DOS

IR

Vibrations