Geometry & MOs

Info

ID:	172140
PubChem CID:	75471156
Reduced:	SF2O2N4C18H18 (1)
Stoich.:	AB2C2D4E18F18 (1)
Weight, g/mol:	327.119461
ΔH_f, kcal/mol:	-102.93
Dipole, Da:	7.82
IP(EA), eV:	-8.84(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

Drug info:

PubChemData

Smile

CCC1=NN(C=C1C(=O)NC2=NC(=C(S2)C)C3=CC=C(C=C3)OC(F)F)C

DOS

IR

Vibrations