Geometry & MOs

Info

ID:	403662
PubChem CID:	135061222
Reduced:	N2C13H20 (1)
Stoich.:	A2B13C20 (1)
Weight, g/mol:	215.066826
ΔH_f, kcal/mol:	33.1
Dipole, Da:	1.96
IP(EA), eV:	-8.4(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC/C=C/C=C\N1C(=CC(=N1)C)C

DOS

IR

Vibrations