Geometry & MOs

Info

ID:	375869
PubChem CID:	134221863
Reduced:	FNO4C35H46 (1)
Stoich.:	ABC4D35E46 (1)
Weight, g/mol:	333.134049
ΔH_f, kcal/mol:	-234.93
Dipole, Da:	3.84
IP(EA), eV:	-8.27(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](C2=C(C3=C(C=C2C)NC=C3)C4=CC(=C5C(=C4C)CCCO5)F)OC(C)(C)C)C(C)C

DOS

IR

Vibrations