Geometry & MOs

Info

ID:	412751
PubChem CID:	135085668
Reduced:	BrClNOC12H17 (1)
Stoich.:	ABCDE12F17 (1)
Weight, g/mol:	228.076199
ΔH_f, kcal/mol:	-78.67
Dipole, Da:	7.2
IP(EA), eV:	-9.41(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[3-(trifluoromethyl)phenyl]pent-3-en-2-one

Drug info:

PubChemData

Smile

C1C[C@@](C[C@@H]1C2=CC=C(C=C2)Br)(CO)N.Cl

DOS

IR

Vibrations