Geometry & MOs

Info

ID:	125459
PubChem CID:	50924996
Reduced:	N3O5C56H87 (1)
Stoich.:	A3B5C56D87 (1)
Weight, g/mol:	244.071114
ΔH_f, kcal/mol:	-316.24
Dipole, Da:	7.66
IP(EA), eV:	-8.96(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2E)-2-benzylidene-4,4,4-trifluorobutanoate

Drug info:

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)N[C@@H](CC6=CC=CC=C6)[C@@H](CN7C[C@H]8CCCC[C@H]8C[C@H]7C(=O)NC(C)(C)C)O

DOS

IR

Vibrations