Geometry & MOs

Info

ID:	299046
PubChem CID:	117669998
Reduced:	BrOSN3C13H14 (1)
Stoich.:	ABCD3E13F14 (1)
Weight, g/mol:	213.028059
ΔH_f, kcal/mol:	6.18
Dipole, Da:	4.47
IP(EA), eV:	-9.24(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-chloro-3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)C2=CC=C(S2)CCNC(=O)C)Br

DOS

IR

Vibrations