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C11H15ClF6N5OPCAS 330645-87-9413.69 g/mol

Open in Covalent MOL file
NNNN+O−ClN+FP−FFFFF
Aryl halide

Properties

Molecular formula
C11H15ClF6N5OP
Molar mass
413.69 g/mol
Exact mass
413.0607 Da
logP
3.74Crippen estimate
Polar surface area
51.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
330645-87-9
SMILES
CN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIKey
AFTGMAUNHUBGAW-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN5O.F6P/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1

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Names and synonyms

3 names
  • 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, 3-oxide, hexafluorophosphate(1-) (1:1)
  • 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, hexafluorophosphate(1-), 3-oxide
  • 1-[Bis(dimethylamino)methylene]-5-chloro-1H-benzotriazolium 3-oxide hexafluorophosphate(1-) (1:1)

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Similar compounds

Tctu330641-16-281 % similar Hbtu94790-37-172 % similar Hatu148893-10-159 % similar O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate125700-67-657 % similar

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

Elsewhere

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