chempirical

3-Nitro-5-(trifluoromethyl)benzenamine

C7H5F3N2O2CAS 401-94-5206.12 g/mol

Open in Covalent MOL file
NH2N+OO−FFF
Alkyl halideNitroPrimary amine

Properties

Molecular formula
C7H5F3N2O2
Molar mass
206.12 g/mol
Exact mass
206.0303 Da
Melting point
80–81.5 °C
logP
2.20Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
401-94-5
SMILES
Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey
LTVWXWWSCLXXAT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2

Weigh it out

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

Names and synonyms

6 names
  • Benzenamine, 3-nitro-5-(trifluoromethyl)-
  • m-Toluidine, α,α,α-trifluoro-5-nitro-
  • 3-Trifluoromethyl-5-nitroaniline
  • 5-Trifluoromethyl-3-nitroaniline
  • 3-Nitro-5-trifluoromethylaniline
  • 3-Amino-5-nitrobenzotrifluoride

Work with 3-Nitro-5-(trifluoromethyl)benzenamine

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

1-Nitro-3,5-bis(trifluoromethyl)benzene328-75-674 % similar 3,5-Dinitrobenzotrifluoride401-99-074 % similar 3,5-Dinitroaniline618-87-165 % similar 3-(Trifluoromethyl)-5-nitrophenol349-57-562 % similar 3-Fluoro-5-nitrobenzenamine2369-12-258 % similar 5-Nitrobenzotrifluoride98-46-457 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-356 % similar 3,5-Bis(trifluoromethyl)benzenamine328-74-555 % similar

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

Same formula

1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide116548-03-9 4-Nitro-2-(trifluoromethyl)aniline121-01-7 4-Nitro-3-(trifluoromethyl)aniline393-11-3 2-Nitro-4-(trifluoromethyl)aniline400-98-6

Elsewhere

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