Geometry & MOs

Info

ID:	43144
PubChem CID:	10318911
Reduced:	N4O9C15H22 (1)
Stoich.:	A4B9C15D22 (1)
Weight, g/mol:	402.141834
ΔH_f, kcal/mol:	-337.23
Dipole, Da:	5.07
IP(EA), eV:	-9.47(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene

Drug info:

PubChemData

Smile

C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN.C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O

DOS

IR

Vibrations