Geometry & MOs

Info

ID:

317867

PubChem CID:

126646643

Reduced:

O3C50H76 (2)

Stoich.:

A3B50C76 (2)

Weight, g/mol:

589.172149

ΔHf, kcal/mol:

-242.44

Dipole, Da:

4.89

IP(EA), eV:

 -7.65(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol

Drug info:

PubChemData

Smile

CC(C(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(C)C)CCC(O)(C)C)\C)\C)\C)/C)/C)/C)CCC(O)(C)C)C.C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(C(O)(C)C)CCC(O)(C)C)\C)\C

DOS

IR

Vibrations