chempirical

2-Nitro-4-(trifluoromethyl)aniline

C7H5F3N2O2CAS 400-98-6206.12 g/mol

Open in Covalent MOL file
H2NFFFN+OO−
Alkyl halideNitroPrimary amine

Properties

Molecular formula
C7H5F3N2O2
Molar mass
206.12 g/mol
Exact mass
206.0303 Da
Melting point
109–110 °C
logP
2.20Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
400-98-6
SMILES
Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
ATXBGHLILIABGX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2

Weigh it out

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

Names and synonyms

11 names
  • Benzenamine, 2-nitro-4-(trifluoromethyl)-
  • p-Toluidine, α,α,α-trifluoro-2-nitro-
  • 2-Nitro-4-(trifluoromethyl)benzenamine
  • α,α,α-Trifluoro-2-nitro-p-toluidine
  • 4-Amino-3-nitrobenzotrifluoride
  • 4-(Trifluoromethyl)-2-nitroaniline
  • 1-Amino-2-nitro-4-trifluoromethylbenzene
  • TX 101
  • NSC 13396
  • NSC 9429
  • (2-Nitro-4-trifluoromethylphenyl)amine

Work with 2-Nitro-4-(trifluoromethyl)aniline

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

4-(1,1-Dimethylethyl)-2-nitrobenzenamine6310-19-668 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-265 % similar 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-563 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-763 % similar 4-Methoxy-3-nitrobenzotrifluoride394-25-263 % similar 4-Fluoro-2-nitroaniline364-78-361 % similar 2-Nitro-4-(trifluoromethyl)benzaldehyde109466-87-760 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-959 % 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 3-Nitro-5-(trifluoromethyl)benzenamine401-94-5

Elsewhere

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