chempirical

Hdbtu

C12H16F6N5O2PCAS 164861-52-3407.26 g/mol

Open in Covalent MOL file
NN+ONONNFP−FFFFF

Properties

Molecular formula
C12H16F6N5O2P
Molar mass
407.26 g/mol
Exact mass
407.0946 Da
logP
2.79Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
164861-52-3
SMILES
CN(C)C(=[N+](C)C)ON1C(=O)C2=CC=CC=C2N=N1.F[P-](F)(F)(F)(F)F
InChIKey
QGYDGCPRFFOXLW-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N5O2.F6P/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1

Weigh it out

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Work with Hdbtu

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate125700-69-8Salt

Similar compounds

2-(7-Azabenzotriazole-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate873798-09-552 % similar 2-(2-Pyridon-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate125700-71-243 % similar O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate105379-24-642 % similar DEPBT165534-43-042 % similar (Benzotriazol-1-yloxy)dipiperidinocarbenium hexafluorophosphate190849-64-042 % similar Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium hexafluorophosphate56602-33-641 % similar 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine28230-32-238 % similar (7-Azabenzotriazol-1-yloxy)tris(dimethylamino)phosphonium Hexafluorophosphate156311-85-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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