3,5-Bis(trifluoromethyl)benzamidoxime

C₉H₆F₆N₂OCAS 72111-09-2272.15 g/mol

Open in Covalent MOL file

Alkyl halide Amidine Oxime

Properties

Molecular formula: C₉H₆F₆N₂O
Molar mass: 272.15 g/mol
Exact mass: 272.0384 Da
logP: 2.82Crippen estimate
Polar surface area: 58.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers

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

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

72111-09-2

SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)/C(=N/O)/N

InChIKey

GGAPMNUHESBFNK-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(16)17-18)2-6(3-5)9(13,14)15/h1-3,18H,(H2,16,17)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3,5-Bis(trifluoromethyl)benzamidoxime

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

Similar compounds

3-(Trifluoromethyl)benzamidoxime40067-80-970 % similar N-Hydroxy-4-(trifluoromethyl)benzenecarboximidamide22179-86-868 % similar 4-(Trifluoromethoxy)benzamidoxime56935-71-847 % similar 4-Fluorobenzamidoxime22179-78-847 % similar 3,5-Bis(trifluoromethyl)benzamide22227-26-547 % similar 3,5-Bis(trifluoromethyl)benzoic acid725-89-347 % similar 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone175136-66-047 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Bis(trifluoromethyl)benzohydrazide26107-82-4

Elsewhere

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