Geometry & MOs

Info

ID:	375899
PubChem CID:	134221894
Reduced:	NF2O5C33H35 (1)
Stoich.:	AB2C5D33E35 (1)
Weight, g/mol:	474.0209
ΔH_f, kcal/mol:	-286.51
Dipole, Da:	3.97
IP(EA), eV:	-8.7(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)F)C(=O)N2CCC3=C2C=C(C(=C3C4=CC(=C5C(=C4C)CCCO5)F)[C@@H](C(=O)O)OC(C)(C)C)C

DOS

IR

Vibrations