Geometry & MOs

Info

ID:	160487
PubChem CID:	57309835
Reduced:	FN2O3C31H49 (1)
Stoich.:	AB2C3D31E49 (1)
Weight, g/mol:	277.056192
ΔH_f, kcal/mol:	-146.95
Dipole, Da:	6.67
IP(EA), eV:	-8.78(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CC(=O)C1=CC(=C(C=C1)OCC=CCN(C)CC=C)F)(N(C)CC=C)O

DOS

IR

Vibrations