Geometry & MOs

Info

ID:	411829
PubChem CID:	135084674
Reduced:	NOPH21C27 (2)
Stoich.:	ABCD21E27 (2)
Weight, g/mol:	397.158881
ΔH_f, kcal/mol:	112.94
Dipole, Da:	2.99
IP(EA), eV:	-8.63(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-2-(dimethylamino)cyclohexyl]urea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3C(=O)N[C@H]4C(C5C6=CC=CC=C6C4C7=CC=CC=C57)NC(=O)C8=CC=CC=C8P(C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations