Geometry & MOs

Info

ID:	59623
PubChem CID:	24890554
Reduced:	S5N15O18C66H71 (1)
Stoich.:	A5B15C18D66E71 (1)
Weight, g/mol:	331.100698
ΔH_f, kcal/mol:	-412.04
Dipole, Da:	18.1
IP(EA), eV:	-8.78(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-[3,5-bis(trifluoromethoxy)phenyl]ethyl]propan-1-amine

Drug info:

Smile

CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)N1CCN(CC1)CC(=O)N(C)C)(C)O)N(C)C

DOS

IR

Vibrations