Geometry & MOs

Info

ID:

323359

PubChem CID:

126674531

Reduced:

OC103H112 (1)

Stoich.:

AB103C112 (1)

Weight, g/mol:

449.055417

ΔHf, kcal/mol:

43.87

Dipole, Da:

1.71

IP(EA), eV:

 -7.89(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-2-fluorophenoxy)phenyl]urea

Drug info:

PubChemData

Smile

CCCCCCCCC1(C2=CC3=C(C=C2C4=CC5=C(C=C41)C6=C(C5(C)C)C=C(C7=CC=CC=C76)C8=CC=CC9=C8CC1=CC=CC=C19)C(C1=CC2=C(C=C13)C(C1=C2C2=CC=CC=C2C(=C1)C1=CC=CC2=C1OC1=CC=CC=C21)(C)C)(CCCCCCCC)CCCCCCCC)CCCCCCCC

DOS

IR

Vibrations