6-Nitro-2-(trifluoromethyl)-1H-benzimidazole

C8H4F3N3O2CAS 327-19-5231.13 g/mol

Open in Covalent MOL file
ON+O−NFFFNH
Alkyl halideNitro

Properties

Molecular formula
C8H4F3N3O2
Molar mass
231.13 g/mol
Exact mass
231.0256 Da
Melting point
152–154 °C
logP
2.49Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)

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

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
327-19-5
SMILES
O=[N+]([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIKey
FEJRBJIEEALTTL-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)

Weigh it out

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Names and synonyms

7 names
  • 1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-
  • Benzimidazole, 5-nitro-2-(trifluoromethyl)-
  • 1H-Benzimidazole, 5-nitro-2-(trifluoromethyl)-
  • Benzimidazole, 5(or 6)-nitro-2-(trifluoromethyl)-
  • 5-Nitro-2-trifluoromethylbenzimidazole
  • 2-(Trifluoromethyl)-5-nitrobenzimidazole
  • 6-Nitro-2-(trifluoromethyl)benzimidazole

Work with 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole

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

2-Mercapto-5-nitrobenzimidazole6325-91-360 % similar 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-560 % similar 5-Amino-2-(trifluoromethyl)benzimidazole3671-66-753 % similar 5-Nitro-2-(3-pyridinyl)-1H-benzimidazole145861-59-253 % similar 5-Nitrobenzotriazole2338-12-750 % similar 5-Nitrobenzimidazole94-52-050 % similar 2-(Trifluoromethyl)-1H-benzimidazole312-73-249 % similar 2-Fluoro-5-nitrobenzotrifluoride400-74-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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