Geometry & MOs

Info

ID:	50174
PubChem CID:	12012682
Reduced:	NPO4C14H14 (4)
Stoich.:	ABC4D14E14 (4)
Weight, g/mol:	257.947362
ΔH_f, kcal/mol:	-764.88
Dipole, Da:	5.21
IP(EA), eV:	-8.74(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[dichloro(fluoro)methoxy]-3,3,3-trifluoropropanoate

Drug info:

Smile

CC1=NC(=CC=C1)C2=CC=CC(=N2)COC3=C4CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)CP(=O)(O)O)CC7=C(C(=CC(=C7)CP(=O)(O)O)CC3=CC(=C4)CP(=O)(O)O)O)OCC8=NC(=CC=C8)C9=CC=CC(=N9)C)CP(=O)(O)O

DOS

IR

Vibrations