A1-F_H-NCH3-D8-H_F_F_F-O_NCH3-p1

NameA1-F_H-NCH3-D8-H_F_F_F-O_NCH3-p1
FormulaC18F4H10N4O
UnitMonomer
Bound box [Å]13.051(x) 7.487(y) 2.689(z)
Volume [Å^3]262.716
Mass [au]374.299
KS HOMO [eV]-5.610
KS LUMO-2.247
KS gap3.364
Triplet en.2.353
Dipole [D]4.551
Dipole vector2.709(x), 3.655(y), 0.117(z)
Packing ratio0.165
InChIKeyGJJOTSGWTOZKCX-UHFFFAOYSA-N
SMILESc1(cc(cc2nn(nc12)C)F)c1oc2c(c(c3c(c2)c(cn3C)F)F)c1F
CANONICAL SMILESFc1cc2nn(nc2c(c1)c1oc2c(c1F)c(F)c1c(c2)c(F)cn1C)C
InChIInChI=1S/C18H10F4N4O/c1-25-6-10(20)8-5-12-13(14(21)17(8)25)15(22)18(27-12)9-3-7(19)4-11-16(9)24-26(2)23-11/h3-6H,1-2H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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