TCTU

C11H15BClF4N5OCAS 330641-16-2355.53 g/mol

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NNNN+O−ClN+FB−FFF
Aryl halide

Properties

Molecular formula
C11H15BClF4N5O
Molar mass
355.53 g/mol
Exact mass
355.0994 Da
logP
1.66Crippen estimate
Polar surface area
51.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

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

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Identifiers

CAS number
330641-16-2
SMILES
CN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[B-](F)(F)F
InChIKey
LWGUJGKYJYAQDC-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1

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Names and synonyms

2 names
  • 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, 3-oxide tetrafluoroborate(1-) (1:1)
  • 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, tetrafluoroborate(1-), 3-oxide

Work with TCTU

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.

HCTU330645-87-9Salt

Similar compounds

O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate125700-67-672 % similar 1-(Bis(dimethylamino)methylene)-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide94790-37-157 % similar HATU148893-10-147 % similar N,N,N',N'-Tetramethyl-S-(1-oxido-2-pyridyl)thiouronium Tetrafluoroborate255825-38-833 % similar 2-(7-Azabenzotriazole-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate873798-09-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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