HCTU

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

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 18 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

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)

Work with HCTU

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.

TCTU330641-16-2Salt

Similar compounds

1-(Bis(dimethylamino)methylene)-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide94790-37-172 % similar HATU148893-10-159 % similar O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate125700-67-657 % similar N,N,N',N'-Tetramethyl-S-(1-oxido-2-pyridyl)thiuronium hexafluorophosphate212333-72-733 % similar Chloro-N,N,N',N'-tetramethylformamidinium Hexafluorophosphate94790-35-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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