Geometry & MOs

Info

ID:	375896
PubChem CID:	134221890
Reduced:	FNO3C30H30 (1)
Stoich.:	ABC3D30E30 (1)
Weight, g/mol:	440.05988
ΔH_f, kcal/mol:	-130.68
Dipole, Da:	8.63
IP(EA), eV:	-8.49(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-bromo-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCC3=C2C=C(C(=C3C4=CC(=C5C(=C4C)CCCO5)F)CC=O)C)C

DOS

IR

Vibrations