Geometry & MOs

Info

ID:	314304
PubChem CID:	126621249
Reduced:	NOC12H15 (1)
Stoich.:	ABC12D15 (1)
Weight, g/mol:	241.107834
ΔH_f, kcal/mol:	-8.94
Dipole, Da:	6.5
IP(EA), eV:	-9.26(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-pentan-3-yl-3-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CCC(C)C1=CC(=C(C=C1)C#N)OC

DOS

IR

Vibrations