Geometry & MOs

Info

ID:	322078
PubChem CID:	126668518
Reduced:	SN2F4O5H28C32 (1)
Stoich.:	AB2C4D5E28F32 (1)
Weight, g/mol:	322.118064
ΔH_f, kcal/mol:	-335.55
Dipole, Da:	7.81
IP(EA), eV:	-9.37(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1=CC=C(C=C1)C2=C(C=CC(=C2)C(F)(F)F)[C@H]3CCOC4=C3C=CC(=C4)S(=O)(=O)NC5=NC(=CC=C5)F

DOS

IR

Vibrations